1-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 120124
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: c1(c(=O)c2c(n(c1)CC)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(cn2CC)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-3-14-7-10(13(16)17)12(15)9-6-8(18-2)4-5-11(9)14/h4-7H,3H2,1-2H3,(H,16,17)
• InChIKey: YTWMJESCVWECIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-ethyl-6-methoxy-4-oxoquinoline-3-carboxylic acid
• 别名: 1-ethyl-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162214477
• PubChem CID: 659219

理论计算性质

• Acid pKa: 5.9885163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4501553
• LogD (pH = 7.4): 0.1475279
• Log P: 1.5722421
• 摩尔折射率: 66.5396 cm^3
• 极化性: 24.66467 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true