3-(2-cyclohexylacetyl)-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: 821703
• 分子式: C23H31N5O5
• 平均质量: 457.52274
• 单一同位素质量: 457.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1CCCCC1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C23H31N5O5/c1-15-17(26-33-25-15)14-24-23(31)22-18-8-9-27(20(29)12-16-6-4-3-5-7-16)10-11-28(18)21(30)13-19(22)32-2/h13,16H,3-12,14H2,1-2H3,(H,24,31)
• InChIKey: LQIROPUAWZGDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-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-(cyclohexylacetyl)-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: 13.2106905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38635975
• LogD (pH = 7.4): -0.38635895
• Log P: -0.38635832
• 摩尔折射率: 123.3906 cm^3
• 极化性: 45.79286 Å^3
• 极化表面积: 117.87 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: 1
• Log P: 1.23
• LOG S: -4.41
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5