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

• ChemBase编号: 413334
• 分子式: C23H28F3N3O4
• 平均质量: 467.4813296
• 单一同位素质量: 467.20319105
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCCC(F)(F)F)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)CCCC(F)(F)F
• InChI: InChI=1S/C23H28F3N3O4/c1-32-18-7-4-3-6-16(18)15-27-22(31)21-17-8-11-28(10-5-9-23(24,25)26)12-13-29(17)20(30)14-19(21)33-2/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,27,31)
• InChIKey: PKYWBAPFKOXCKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21520607
• LogD (pH = 7.4): 1.5173615
• Log P: 1.6393456
• 摩尔折射率: 120.0223 cm^3
• 极化性: 44.28617 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.62
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6