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

• ChemBase编号: 827300
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCCc1ccc(Cl)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H30ClN3O3/c1-27(2)24(31)21-16-28(14-18-6-4-3-5-7-18)15-20(22(21)29)23(30)26-13-12-17-8-10-19(25)11-9-17/h8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,26,30)
• InChIKey: VQYQMJFIOOAMSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6198907
• LogD (pH = 7.4): 3.619891
• Log P: 3.619891
• 摩尔折射率: 123.3116 cm^3
• 极化性: 47.03684 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.48
• LOG S: -6.92
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7