N-ethyl-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 607216
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC)Cc1c(C)cccc1
• Canonical SMILES: CCNC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C23H25N3O2/c1-4-24-23(28)22-20(14-18-10-6-5-9-16(18)2)26(17(3)13-21(22)27)15-19-11-7-8-12-25-19/h5-13H,4,14-15H2,1-3H3,(H,24,28)
• InChIKey: LKFLBGRZGRGRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-ethyl-6-methyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.283281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1623812
• LogD (pH = 7.4): 3.1795266
• Log P: 3.1797497
• 摩尔折射率: 113.6848 cm^3
• 极化性: 42.25126 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.82
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5