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

• ChemBase编号: 407386
• 分子式: C24H27N5O5
• 平均质量: 465.50168
• 单一同位素质量: 465.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(cc(c1)C)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H27N5O5/c1-14-9-15(2)11-17(10-14)24(32)28-6-5-19-22(20(33-4)12-21(30)29(19)8-7-28)23(31)25-13-18-16(3)26-34-27-18/h9-12H,5-8,13H2,1-4H3,(H,25,31)
• InChIKey: FDXQNNSEZABZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylbenzoyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(3,5-dimethylbenzoyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,5-dimethylbenzoyl)-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: 13.174533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19255427
• LogD (pH = 7.4): 0.19255453
• Log P: 0.1925552
• 摩尔折射率: 128.3662 cm^3
• 极化性: 46.519596 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.14
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4