N-ethyl-N-(4-hydroxybutyl)-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 784274
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1ccc(n(c1=O)C)C)CC
• InChI: InChI=1S/C14H22N2O3/c1-4-16(9-5-6-10-17)14(19)12-8-7-11(2)15(3)13(12)18/h7-8,17H,4-6,9-10H2,1-3H3
• InChIKey: XAJAHEGNPKZEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08570892
• LogD (pH = 7.4): -0.08570837
• Log P: -0.085708365
• 摩尔折射率: 77.0019 cm^3
• 极化性: 28.355625 Å^3
• 极化表面积: 60.85 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: -0.31
• LOG S: -2.19
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6