N-benzyl-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 438627
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccn(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C16H18N2O3/c1-17-9-5-8-14(15(17)20)16(21)18(10-11-19)12-13-6-3-2-4-7-13/h2-9,19H,10-12H2,1H3
• InChIKey: YQDPPGUBMJLOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-N-(2-hydroxyethyl)-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-benzyl-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50256145
• LogD (pH = 7.4): 0.5025617
• Log P: 0.5025617
• 摩尔折射率: 81.5368 cm^3
• 极化性: 30.570211 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.62
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5