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

• ChemBase编号: 422983
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(C)cccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C23H27N5O4/c1-15-6-4-5-7-17(15)14-27-9-8-19-22(20(31-3)12-21(29)28(19)11-10-27)23(30)24-13-18-16(2)25-32-26-18/h4-7,12H,8-11,13-14H2,1-3H3,(H,24,30)
• InChIKey: WKUGIFYQLJJYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(2-methylphenyl)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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(2-methylphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(2-methylbenzyl)-N-[(4-methyl-1,2,5-oxadiazol-3-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: 13.32605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.969423
• LogD (pH = 7.4): -0.2351718
• Log P: 0.32253814
• 摩尔折射率: 122.9959 cm^3
• 极化性: 45.2328 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5