N-[(4-cyanophenyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 582697
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C17H17N3O2/c1-11-8-12(2)20(3)17(22)15(11)16(21)19-10-14-6-4-13(9-18)5-7-14/h4-8H,10H2,1-3H3,(H,19,21)
• InChIKey: LGSVGNQRBKOASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyanophenyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-cyanophenyl)methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(4-cyanobenzyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2705176
• LogD (pH = 7.4): 1.2705177
• Log P: 1.2705178
• 摩尔折射率: 86.1705 cm^3
• 极化性: 31.775927 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 74.89 Å^2
• 可自由旋转的化学键: 3