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

• ChemBase编号: 642655
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1OC)C1CCCCC1
• InChI: InChI=1S/C22H27N3O4/c1-23-21(27)17-13-25(16-9-4-3-5-10-16)14-18(20(17)26)22(28)24-12-15-8-6-7-11-19(15)29-2/h6-8,11,13-14,16H,3-5,9-10,12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: DQAQDFORQDYFNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.030825
• LogD (pH = 7.4): 2.0308251
• Log P: 2.0308251
• 摩尔折射率: 110.5875 cm^3
• 极化性: 42.166687 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -5.94
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5