![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-yon, 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]pirimidin-6-yon, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) En Imaj](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-yon, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Pwopriyete fizik kle yo | Valè | Kondisyon |
| Pwa molekilè | 542.58 | - |
| Pwen bouyi (Prevwa) | 692.9±65.0 °C | Press: 760 Torr |
| Dansite (Prevwa) | 1.33±0.1 g/cm3 | Tanperati: 20 °C; Press: 760 Torr |
| pKa (Prevwa) | 12.51±0.60 | Tanperati ki pi asid: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomerik 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=CC=C(OC)C=C5)C6=CC=CC=C6
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(36-2)14-10-21
)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)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a]pirimidin-6-onn (ACI)
Spectre ki disponib
1H RMN
13C RMN
Mass
| Pwopriyete ki disponib |
| Byolojik |
| Chimik |
| Dansite |
| Lipinski |
| Estrikti ki gen rapò |
| Tèmik |
Byolojik
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 2800 | pH 1; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 2; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 3; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 4; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 5; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 6; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 7; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 8; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2800 | pH 9; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 2790 | pH 10; Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chimik
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 10200 | pH 1; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 10200 | pH 6; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Tanperati: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Tanperati: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Tanperati: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Tanperati: 25 °C | (1) ACD |
| Mass Intrinsèque Solibilite | 3.6 x 10-4 g/L | Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 3.6 x 10-4 g/L | Dlo san tampon pH 7.00; Tanperati: 25 °C | (1) ACD |
| Solibilite intrinsèque molè | 6.6 x 10-7 mol/L | Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.7 x 10-7 mol/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.6 x 10-7 mol/L | Dlo san tampon pH 7.00; Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 542.58 | ||
| pKa | 12.51±0.60 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Tanperati ki pi fondamantal: 25 °C | (1) ACD |
| Presyon vapè | 3.73 x 10-20 Torr | Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dansite
| Pwopriyete | Valè | Kondisyon | Sous |
| Dansite | 1.33±0.1 g/cm3 | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
| Volim molè | 404.9±7.0 cm3/mol | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 9 | (1) ACD | |
| H Aseptè | 9 | (1) ACD | |
| H Donatè | 1 | (1) ACD | |
| H Sòm donatè/akseptè | 10 | (1) ACD | |
| logP | 4.839±0.618 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 542.58 |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Zòn Sifas Polè | 99.1 A2 | (1) ACD | |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Tèmik
| Pwopriyete | Valè | Kondisyon | Sous |
| Pwen bouyi | 692.9±65.0 °C | Press: 760 Torr | (1) ACD |
| Entalpi nan Vaporizasyon | 106.61±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 372.8±34.3 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectre ki disponib
1H RMN
13C RMN
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