N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 475513
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC(c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: OC(c1cccc(c1)Oc1ccccc1)CNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C21H20N2O4/c1-23-12-6-11-18(21(23)26)20(25)22-14-19(24)15-7-5-10-17(13-15)27-16-8-3-2-4-9-16/h2-13,19,24H,14H2,1H3,(H,22,25)
• InChIKey: ZKIIMIGWMZLVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8389398
• LogD (pH = 7.4): 1.8389398
• Log P: 1.8389399
• 摩尔折射率: 102.5511 cm^3
• 极化性: 39.049973 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: 1.66
• LOG S: -3.27
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6