N3-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 565123
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC1CC1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C24H28ClN3O3/c25-17-6-4-5-16(13-17)11-12-26-23(30)20-14-28(19-7-2-1-3-8-19)15-21(22(20)29)24(31)27-18-9-10-18/h4-6,13-15,18-19H,1-3,7-12H2,(H,26,30)(H,27,31)
• InChIKey: SEKFDRVHQAFZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-N5-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.572652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5467665
• LogD (pH = 7.4): 3.5467668
• Log P: 3.5467668
• 摩尔折射率: 120.8953 cm^3
• 极化性: 46.314972 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -8.09
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7