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

• ChemBase编号: 336381
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccc(c(c1)OC)OC)C1CCCCC1
• InChI: InChI=1S/C24H31N3O5/c1-25-23(29)18-14-27(17-7-5-4-6-8-17)15-19(22(18)28)24(30)26-12-11-16-9-10-20(31-2)21(13-16)32-3/h9-10,13-15,17H,4-8,11-12H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: CVUZXZOOHVNOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.918182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1618147
• LogD (pH = 7.4): 2.161815
• Log P: 2.161815
• 摩尔折射率: 121.8057 cm^3
• 极化性: 46.539593 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -6.17
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6