N-[2-(2-hydroxyethoxy)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 416452
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C13H20N2O4/c1-9-8-11(13(18)15(3)10(9)2)12(17)14-4-6-19-7-5-16/h8,16H,4-7H2,1-3H3,(H,14,17)
• InChIKey: VJYHLTQJWFAFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.868245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0471293
• LogD (pH = 7.4): -1.047129
• Log P: -1.047129
• 摩尔折射率: 73.1721 cm^3
• 极化性: 27.24492 Å^3
• 极化表面积: 78.87 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: -0.94
• LOG S: -1.67
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6