1-ethyl-N-(2-hydroxy-1-phenylethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 451400
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NC(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)NC(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C17H20N2O3/c1-3-19-12(2)9-10-14(17(19)22)16(21)18-15(11-20)13-7-5-4-6-8-13/h4-10,15,20H,3,11H2,1-2H3,(H,18,21)
• InChIKey: QNKMOZNFZWRVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxy-1-phenylethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-hydroxy-1-phenylethyl)-6-methyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-(2-hydroxy-1-phenylethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.105337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89753324
• LogD (pH = 7.4): 0.8975326
• Log P: 0.89753336
• 摩尔折射率: 86.878 cm^3
• 极化性: 32.408695 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5