1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 509618
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(Cc1ncccc1C)C)C(=O)O
• Canonical SMILES: CC(n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)Cc1ncccc1C
• InChI: InChI=1S/C21H20N2O4/c1-14-7-6-10-22-18(14)11-15(2)23-12-17(21(25)26)20(24)19(13-23)27-16-8-4-3-5-9-16/h3-10,12-13,15H,11H2,1-2H3,(H,25,26)
• InChIKey: SAXOEDXSXKFQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8105729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9012476
• LogD (pH = 7.4): 0.3591872
• Log P: 2.436458
• 摩尔折射率: 101.3056 cm^3
• 极化性: 38.474773 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.08
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6