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

• ChemBase编号: 336724
• 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)c1cscc1)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C24H25N3O5S/c1-31-18-5-3-16(4-6-18)14-25-23(29)22-19-7-9-26(24(30)17-8-12-33-15-17)10-11-27(19)21(28)13-20(22)32-2/h3-6,8,12-13,15H,7,9-11,14H2,1-2H3,(H,25,29)
• InChIKey: BPOCHVKBROAUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(thiophene-3-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-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(4-methoxybenzyl)-7-oxo-3-(3-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: 14.688763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98679495
• LogD (pH = 7.4): 0.9867957
• Log P: 0.9867958
• 摩尔折射率: 127.4129 cm^3
• 极化性: 47.263634 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