3-(2-cyclohexylacetyl)-9-methoxy-N-methyl-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: 535803
• 分子式: C24H33N5O5
• 平均质量: 471.54932
• 单一同位素质量: 471.24816918
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CC1CCCCC1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C24H33N5O5/c1-16-18(26-34-25-16)15-27(2)24(32)23-19-9-10-28(21(30)13-17-7-5-4-6-8-17)11-12-29(19)22(31)14-20(23)33-3/h14,17H,4-13,15H2,1-3H3
• InChIKey: HSZBGNKRDXGISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclohexylacetyl)-9-methoxy-N-methyl-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-(2-cyclohexylacetyl)-9-methoxy-N-methyl-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-(cyclohexylacetyl)-9-methoxy-N-methyl-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16268444
• LogD (pH = 7.4): -0.16268228
• Log P: -0.16268225
• 摩尔折射率: 128.2873 cm^3
• 极化性: 47.62256 Å^3
• 极化表面积: 109.08 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: 1.16
• LOG S: -2.78
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 5