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

• ChemBase编号: 369152
• 分子式: C25H27N3O4S2
• 平均质量: 497.62958
• 单一同位素质量: 497.14429836
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(SC)cc1)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H27N3O4S2/c1-32-21-15-23(30)28-12-11-27(22(29)14-17-5-7-18(33-2)8-6-17)10-9-20(28)24(21)25(31)26-16-19-4-3-13-34-19/h3-8,13,15H,9-12,14,16H2,1-2H3,(H,26,31)
• InChIKey: OFHAIMIPPZZXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8242445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8852882
• LogD (pH = 7.4): 1.885289
• Log P: 1.885289
• 摩尔折射率: 137.5441 cm^3
• 极化性: 51.64201 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.91
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5