9-methoxy-N-[(2-methoxyphenyl)methyl]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 407018
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(SC)cc1)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H31N3O4S/c1-33-23-7-5-4-6-20(23)17-28-27(32)26-22-12-13-29(18-19-8-10-21(35-3)11-9-19)14-15-30(22)25(31)16-24(26)34-2/h4-11,16H,12-15,17-18H2,1-3H3,(H,28,32)
• InChIKey: ZUZRCAJBDKBIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-[4-(methylthio)benzyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.001124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86668706
• LogD (pH = 7.4): 2.299545
• Log P: 2.4779754
• 摩尔折射率: 142.7369 cm^3
• 极化性: 53.9542 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.01
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5