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

• ChemBase编号: 387772
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)C)C)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C26H33N5O4/c1-16-11-18(3)20(12-17(16)2)14-30-8-7-22-25(23(34-6)13-24(32)31(22)10-9-30)26(33)29(5)15-21-19(4)27-35-28-21/h11-13H,7-10,14-15H2,1-6H3
• InChIKey: WIKGRKSLPFFUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(2,4,5-trimethylbenzyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8106673
• LogD (pH = 7.4): 0.9416764
• Log P: 1.5730569
• 摩尔折射率: 137.975 cm^3
• 极化性: 50.588985 Å^3
• 极化表面积: 92.01 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: 0
• Log P: 2.85
• LOG S: -3.06
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5