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

• ChemBase编号: 512118
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sccc1)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C24H25N3O5S/c1-31-17-7-5-16(6-8-17)15-25-23(29)22-18-9-10-26(24(30)20-4-3-13-33-20)11-12-27(18)21(28)14-19(22)32-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,29)
• InChIKey: FIBIVINSOBMASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(thiophene-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(thiophene-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(4-methoxybenzyl)-7-oxo-3-(2-thienylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.650114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1192344
• LogD (pH = 7.4): 1.1192352
• Log P: 1.1192352
• 摩尔折射率: 127.197 cm^3
• 极化性: 47.26902 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.92
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4