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

• ChemBase编号: 444628
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(CC(C)C)cc1)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C26H33N5O4/c1-17(2)13-19-5-7-20(8-6-19)16-30-10-9-22-25(23(34-4)14-24(32)31(22)12-11-30)26(33)27-15-21-18(3)28-35-29-21/h5-8,14,17H,9-13,15-16H2,1-4H3,(H,27,33)
• InChIKey: YPUPDMNQSRQLHU-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-{[4-(2-methylpropyl)phenyl]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-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-isobutylbenzyl)-9-methoxy-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: 13.377898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5358204
• LogD (pH = 7.4): 1.1190021
• Log P: 1.4986945
• 摩尔折射率: 136.7465 cm^3
• 极化性: 50.73953 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.42
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6