N-[(4-cyanophenyl)methyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 858393
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCc1ccc(cc1)C#N
• InChI: InChI=1S/C18H19N3O2/c1-4-16-12(2)9-15(18(23)21(16)3)17(22)20-11-14-7-5-13(10-19)6-8-14/h5-9H,4,11H2,1-3H3,(H,20,22)
• InChIKey: GVGXCJACUNWZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyanophenyl)methyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-cyanophenyl)methyl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(4-cyanobenzyl)-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 74.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.166122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.79304
• LogD (pH = 7.4): 1.7930402
• Log P: 1.7930402
• 摩尔折射率: 90.6945 cm^3
• 极化性: 33.61649 Å^3
• 极化表面积: 73.2 Å^2