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

• ChemBase编号: 442244
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccccc1OC)C1CCCCC1
• InChI: InChI=1S/C23H29N3O4/c1-24-22(28)18-14-26(17-9-4-3-5-10-17)15-19(21(18)27)23(29)25-13-12-16-8-6-7-11-20(16)30-2/h6-8,11,14-15,17H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: PCZWBJLRRQSUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.319486
• LogD (pH = 7.4): 2.3194861
• Log P: 2.3194861
• 摩尔折射率: 115.3425 cm^3
• 极化性: 44.00645 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -6.45
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6