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

• ChemBase编号: 403533
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC(C)C)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)CCC(C)C
• InChI: InChI=1S/C24H33N3O4/c1-17(2)8-10-26-11-9-20-23(21(31-4)15-22(28)27(20)13-12-26)24(29)25-16-18-6-5-7-19(14-18)30-3/h5-7,14-15,17H,8-13,16H2,1-4H3,(H,25,29)
• InChIKey: GJGSLICZSSGKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-(3-methylbutyl)-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: 15.024355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62572914
• LogD (pH = 7.4): 1.1228006
• Log P: 1.7362032
• 摩尔折射率: 123.7876 cm^3
• 极化性: 46.84705 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: 3.29
• LOG S: -3.88
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5