![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) chin an tap imaj](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Kle pwopriyete fizik | Valè | Kondisyon |
| Pwa molekilè | 528.55 | - |
| Pwen k ap fonn (eksperimantal) | 129.5-130 ° C | - |
| Pwen bouyi (prevwa) | 688.2 ± 65.0 ° C | Peze: 760 Torr |
| Dansite (prevwa) | 1.35 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
| PKA (prevwa) | 12.51 ± 0.40 | Pifò asid tanperati: 25 ° C |
Souri kanonyal o = c1n = c2oc3c (o) c (oc3n2c = c1) coc (c = 4c = cc = cc4) (c5 = cc = c (oc) c = c5) c6 = cc = c (oc) c = c6
Isomerik souri C (OC [C@H] 1O [C @@] 2 ([C@] ([C @@ H] 1O) (OC = 3N2C = CC (= O) N3) [H]) [H]) (C4 = CC = C (OC) C = C4) (C5 = C = C (OC) C = C = C)
Inchi
Inchi = 1S/C30H28N2O7/C1-35-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-19,21-10-14-23 (36-2) 15-11-21) 37-18-24-26 (34) 27-28 (38) 16-25 (33) 31-29 (32) 39-27/h3-17,24,26-28,34h, 18h2,1-2h3/t24-, 26-, 27+, 28-/m1/s1
Inchi kle
Oeirlwhcgaicdw-aogfthlwsa-n
2 Lòt non pou sibstans sa a
(2R, 3R, 3As, 9AR) -2-[[bis (4-methoxyphenyl) fenilmethoxy] methyl] -2,3,3a, 9a-tetrahydro-3-hydroxy-6h-furo [2 ′, 3 ′: 4,5] oxazolo [3-a-ozazo- 6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-A] pirimidin-6-yon sèl, 2-[[bis (4-methoxyphenyl) fenilmetoksi] methyl] -2,3,3a, 9a--
Tetrahydro-3-hydroxy-, [2R- (2α, 3β, 3aβ, 9aβ)]-(ZCI)
| Pwopriyete ki disponib |
| Tèmik |
Tèmik
| Posesyon | Valè | Kondisyon | Sous |
| Pwen k ap fonn | 129.5-130 ° C | (1) Cas | |
(1) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35 (8), 410-425, Caplus
| Spèktr ki disponib |
| 1H NMR |
| 13c NMR |
| IR |
| Mas |
Prevwa pwopriyete
| Pwopriyete ki disponib |
| Biolojik |
| Chimik |
| Densite |
| Lipinski |
| Estrikti ki gen rapò |
| Tèmik |
Biolojik
| Posesyon | Valè | Kondisyon | Sous |
| Faktè bioconcentration | 1360 | Ph 1; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1360 | pH 2; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1360 | pH 3; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1360 | pH 4; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1360 | pH 5; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1360 | pH 6; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1360 | pH 7; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Faktè bioconcentration | 1360 | pH 8; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1360 | pH 9; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1350 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Chimik
| Posesyon | Valè | Kondisyon | Sous |
| Ka | 6080 | Ph 1; Tan: 25 ° C | (1) ACD |
| Ka | 6080 | pH 2; Tan: 25 ° C | (1) ACD |
| Ka | 6080 | pH 3; Tan: 25 ° C | (1) ACD |
| Ka | 6080 | pH 4; Tan: 25 ° C | (1) ACD |
| Ka | 6080 | pH 5; Tan: 25 ° C | (1) ACD |
| Ka | 6080 | pH 6; Tan: 25 ° C | (1) ACD |
| Ka | 6080 | pH 7; Tan: 25 ° C | (1) ACD |
| Ka | 6080 | pH 8; Tan: 25 ° C | (1) ACD |
| Ka | 6070 | pH 9; Tan: 25 ° C | (1) ACD |
| Ka | 6060 | pH 10; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | Ph 1; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 2; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 3; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 4; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 5; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 6; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 7; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 8; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 9; Tan: 25 ° C | (1) ACD |
| Logd | 4.42 | pH 10; Tan: 25 ° C | (1) ACD |
| logp | 4.424 ± 0.618 | Tan: 25 ° C | (1) ACD |
| Mas solubilite intrinsèques | 5.8 x 10-4 g/l | Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 2; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 3; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 4; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 5; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Mas solubility | 5.8 x 10-4 g/l | pH 6; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 7; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 8; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 9; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | pH 10; Tan: 25 ° C | (1) ACD |
| Mas solubility | 5.8 x 10-4 g/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
| Molar intrinsèques solubility | 1.1 x 10-6 mol/l | Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-6 mol/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 528.55 | ||
| pka | 12.51 ± 0.40 | Pifò asid tanperati: 25 ° C | (1) ACD |
| pka | -4.70 ± 0.60 | Pifò debaz tanperati: 25 ° C | (1) ACD |
| Presyon vapè | 6.91 x 10-20 Torr | Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Densite
| Posesyon | Valè | Kondisyon | Sous |
| Densite | 1.35 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
| Volim molè | 389.8 ± 7.0 cm3/mol | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Posesyon | Valè | Kondisyon | Sous |
| Lib lib wotasyon | 9 | (1) ACD | |
| Posesyon | Valè | Kondisyon | Sous |
| H akseptab | 9 | (1) ACD | |
| H donatè | 1 | (1) ACD | |
| H donatè/aksepte sòm | 10 | (1) ACD | |
| logp | 4.424 ± 0.618 | Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 528.55 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Posesyon | Valè | Kondisyon | Sous |
| Zòn sifas polè | 99.1 A2 | (1) ACD | |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Tèmik
| Posesyon | Valè | Kondisyon | Sous |
| Pwen bouyi | 688.2 ± 65.0 ° C | Peze: 760 Torr | (1) ACD |
| Enthalpy nan vaporizasyon | 105.96 ± 3.0 kJ/mol | Peze: 760 Torr | (1) ACD |
| Pwen flash | 370.0 ± 34.3 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1H NMR
13c NMR
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