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

• ChemBase编号: 331991
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(C)(C)C)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C24H31N3O5/c1-24(2,3)23(30)26-11-10-18-21(19(32-5)14-20(28)27(18)13-12-26)22(29)25-15-16-6-8-17(31-4)9-7-16/h6-9,14H,10-13,15H2,1-5H3,(H,25,29)
• InChIKey: JQAZXHCJOKMRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylpropanoyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,2-dimethylpropanoyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,2-dimethylpropanoyl)-9-methoxy-N-(4-methoxybenzyl)-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: 15.106059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1517142
• LogD (pH = 7.4): 1.1517158
• Log P: 1.1517158
• 摩尔折射率: 123.339 cm^3
• 极化性: 46.55234 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: 1.49
• LOG S: -3.67
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4