![C31H30N2O7 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-7- methyl-, (2r, 3r, 3as, 9ar)- (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 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-7- methyl-, (2r, 3r, 3as, 9ar)- (9ci, ACI) Imaj chin an tap](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 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-7- methyl-, (2r, 3r, 3as, 9ar)- (9ci, ACI)
| Kle pwopriyete fizik | Valè | Kondisyon |
| Pwa molekilè | 542.58 | - |
| Pwen bouyi (prevwa) | 692.9 ± 65.0 ° C | Peze: 760 Torr |
| Dansite (prevwa) | 1.33 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
| PKA (prevwa) | 12.51 ± 0.60 | Pifò asid tanperati: 25 ° C |
Souri kanonyal o = c1n = c2oc3c (o) c (oc3n2c = c1c) coc (c = 4c = cc = cc4) (c5 = cc = c (oc) c = c5) c6 = cc = c (oc) c = c6
Isomeric Smiles C (OC [C@H] 1O [C @@] 2 ([C@] ([C @@ H] 1O) (OC = 3N2C = C (C) C (= O) N3) [H]) [H]) (C4 = CC = C (OC) C = C4) (C5 = C = C (OC) C = C = C = C = C = C = C = C = C = C = C = C)
Inchi
Inchi = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-20,21-9-13-23
) 22-11-15-24 (37-3) 16-12-22/h4-17,25-27,29,34h, 18h2,1-3h3/t25-, 26-, 27+, 29-/m1/s1
Inchi kle
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 lòt non pou sibstans sa a
(2R, 3R, 3As, 9AR) -2-[[bis (4-methoxyphenyl) fenilmetoksi] methyl] -2,3,3a, 9a-tetrahydro-3-hydroxy-7-methyl-6h-furo [2 ′, 3 o (5-a acinol-7- /-a, ozol-a, ozol-6-2-a acid-ozol-a, ozol-6-2-a acin-a acin-ozolo-
Spèktr ki disponib
1H NMR
13c NMR
Mas
| Pwopriyete ki disponib |
| Biolojik |
| Chimik |
| Densite |
| Lipinski |
| Estrikti ki gen rapò |
| Tèmik |
Biolojik
| Posesyon | Valè | Kondisyon | Sous |
| Faktè bioconcentration | 2800 | Ph 1; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 2; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 3; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 4; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 5; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 6; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 7; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 8; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2800 | pH 9; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2790 | 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 | 10200 | Ph 1; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 2; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 3; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 4; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 5; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Ka | 10200 | pH 6; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 7; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 8; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 9; Tan: 25 ° C | (1) ACD |
| Ka | 10200 | pH 10; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | Ph 1; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 2; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 3; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 4; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 5; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 6; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 7; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 8; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 9; Tan: 25 ° C | (1) ACD |
| Logd | 4.84 | pH 10; Tan: 25 ° C | (1) ACD |
| logp | 4.839 ± 0.618 | Tan: 25 ° C | (1) ACD |
| Mas solubilite intrinsèques | 3.6 x 10-4 g/l | Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 2; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 3; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 4; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 5; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 6; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 7; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 8; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 9; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | pH 10; Tan: 25 ° C | (1) ACD |
| Mas solubility | 3.6 x 10-4 g/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
| Molar intrinsèques solubility | 6.6 x 10-7 mol/l | Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.7 x 10-7 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.6 x 10-7 mol/l | PH dlo unbuffered 7.00; Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 542.58 | ||
| pka | 12.51 ± 0.60 | Pifò asid tanperati: 25 ° C | (1) ACD |
| pka | -4.38 ± 0.60 | Pifò debaz tanperati: 25 ° C | (1) ACD |
| Presyon vapè | 3.73 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 | 1.33 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
| Volim molè | 404.9 ± 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 | |
| H akseptab | 9 | (1) ACD | |
| H donatè | 1 | (1) ACD | |
| H donatè/aksepte sòm | 10 | (1) ACD | |
| logp | 4.839 ± 0.618 | Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 542.58 |
(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 | 692.9 ± 65.0 ° C | Peze: 760 Torr | (1) ACD |
| Enthalpy nan vaporizasyon | 106.61 ± 3.0 kJ/mol | Peze: 760 Torr | (1) ACD |
| Pwen flash | 372.8 ± 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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