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

• ChemBase编号: 315752
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: c1(c(=O)c(C(=O)NC(c2c(Cl)cccc2)C)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(c1ccccc1Cl)C)C
• InChI: InChI=1S/C24H30ClN3O3/c1-16(18-11-7-8-12-21(18)25)26-23(30)19-14-28(13-17-9-5-4-6-10-17)15-20(22(19)29)24(31)27(2)3/h7-8,11-12,14-17H,4-6,9-10,13H2,1-3H3,(H,26,30)
• InChIKey: MWWZVKWABDHOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.49336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7478044
• LogD (pH = 7.4): 3.7478044
• Log P: 3.7478049
• 摩尔折射率: 122.9754 cm^3
• 极化性: 47.03936 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.44
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6