1-[2-(2-chlorophenyl)ethyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 691858
• 分子式: C26H29ClN2O5
• 平均质量: 484.97186
• 单一同位素质量: 484.17649972
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COCc1c(C(=O)NCc2cccc(c2OC)OC)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C26H29ClN2O5/c1-17-14-22(30)24(26(31)28-15-19-9-7-11-23(33-3)25(19)34-4)21(16-32-2)29(17)13-12-18-8-5-6-10-20(18)27/h5-11,14H,12-13,15-16H2,1-4H3,(H,28,31)
• InChIKey: RGIFTKAMFXVRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-N-(2,3-dimethoxybenzyl)-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.345564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6874475
• LogD (pH = 7.4): 3.6874475
• Log P: 3.6874478
• 摩尔折射率: 135.3488 cm^3
• 极化性: 50.758797 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.76
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7