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

• ChemBase编号: 563578
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1c(cc(cc1)OC)OC)C(=O)N(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C
• InChI: InChI=1S/C25H33N3O5/c1-27(2)25(31)21-16-28(14-17-8-6-5-7-9-17)15-20(23(21)29)24(30)26-13-18-10-11-19(32-3)12-22(18)33-4/h10-12,15-17H,5-9,13-14H2,1-4H3,(H,26,30)
• InChIKey: SFCAKSQEQCWGFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4118423
• LogD (pH = 7.4): 2.4118426
• Log P: 2.4118426
• 摩尔折射率: 126.6782 cm^3
• 极化性: 48.37312 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.65
• LOG S: -5.34
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6