6-(2-ethoxypyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 839608
• 分子式: C17H14N2O4
• 平均质量: 310.30406
• 单一同位素质量: 310.09535694
• SMILES: c1(c(=O)c2cc(c3c(nccc3)OCC)ccc2[nH]c1)C(=O)O
• Canonical SMILES: CCOc1ncccc1c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C17H14N2O4/c1-2-23-16-11(4-3-7-18-16)10-5-6-14-12(8-10)15(20)13(9-19-14)17(21)22/h3-9H,2H2,1H3,(H,19,20)(H,21,22)
• InChIKey: AYZXPNMDEHFXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-ethoxypyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 6-(2-ethoxypyridin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid
• 别名: 6-(2-ethoxypyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 5.618808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.517848
• LogD (pH = 7.4): 1.2354848
• Log P: 2.7603202
• 摩尔折射率: 85.5976 cm^3
• 极化性: 32.83431 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.42
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 4