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

• ChemBase编号: 689015
• 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)C1(C)CCCCC1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C24H33N5O5/c1-16-17(26-34-25-16)15-27(3)22(31)21-18-8-11-28(23(32)24(2)9-6-5-7-10-24)12-13-29(18)20(30)14-19(21)33-4/h14H,5-13,15H2,1-4H3
• InChIKey: FDADQHLALRFRHY-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]-3-(1-methylcyclohexanecarbonyl)-7-oxo-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]-3-(1-methylcyclohexanecarbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[(1-methylcyclohexyl)carbonyl]-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): 0.2047238
• LogD (pH = 7.4): 0.20473048
• Log P: 0.20473057
• 摩尔折射率: 128.2132 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.97
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4