N-ethyl-N-(2-hydroxyethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 617474
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1c(C)cc(n(c1=O)C)C)CC
• InChI: InChI=1S/C13H20N2O3/c1-5-15(6-7-16)13(18)11-9(2)8-10(3)14(4)12(11)17/h8,16H,5-7H2,1-4H3
• InChIKey: NBPZMGKMWWZPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41967002
• LogD (pH = 7.4): -0.4196695
• Log P: -0.4196695
• 摩尔折射率: 71.7739 cm^3
• 极化性: 26.520023 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.15
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4