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

• ChemBase编号: 329521
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc(c[nH]1)C)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C24H29N5O4/c1-16-13-25-21(27-16)15-28-9-8-18-23(20(33-3)12-22(30)29(18)11-10-28)24(31)26-14-17-6-4-5-7-19(17)32-2/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,27)(H,26,31)
• InChIKey: YPONNWCBUDWFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(4-methyl-1H-imidazol-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(4-methyl-1H-imidazol-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-[(4-methyl-1H-imidazol-2-yl)methyl]-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: 13.956963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8398865
• LogD (pH = 7.4): -0.09303353
• Log P: -0.06417525
• 摩尔折射率: 126.8513 cm^3
• 极化性: 47.67059 Å^3
• 极化表面积: 99.79 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: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.92
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 5