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

• ChemBase编号: 650305
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1OC)OC)C1CCCCC1
• InChI: InChI=1S/C23H29N3O5/c1-24-22(28)18-13-26(16-7-5-4-6-8-16)14-19(21(18)27)23(29)25-12-15-9-10-17(30-2)11-20(15)31-3/h9-11,13-14,16H,4-8,12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: NPYNCBPRCTYRKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.678296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8731536
• LogD (pH = 7.4): 1.8731538
• Log P: 1.8731538
• 摩尔折射率: 117.0507 cm^3
• 极化性: 44.700306 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -5.7
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5