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

• ChemBase编号: 439134
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1c(C)cccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1C)C1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-15-8-6-7-9-16(15)12-24-22(28)19-14-25(17-10-4-3-5-11-17)13-18(20(19)26)21(27)23-2/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: ARACMGUIZNKVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7019174
• LogD (pH = 7.4): 2.7019176
• Log P: 2.7019176
• 摩尔折射率: 109.1655 cm^3
• 极化性: 41.40155 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -6.4
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5