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

• ChemBase编号: 311392
• 分子式: C16H13NO4
• 平均质量: 283.27872
• 单一同位素质量: 283.0844579
• SMILES: c1(c(=O)c2c(n(c1)CC)ccc(c2)c1occc1)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1ccc(c2)c1ccco1
• InChI: InChI=1S/C16H13NO4/c1-2-17-9-12(16(19)20)15(18)11-8-10(5-6-13(11)17)14-4-3-7-21-14/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: IKDLXOCVUWBNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-(furan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-ethyl-6-(furan-2-yl)-4-oxoquinoline-3-carboxylic acid
• 别名: 1-ethyl-6-(2-furyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• CAS号: 102269-27-2
• MDL号: MFCD02053223

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3163478
• LogD (pH = 7.4): 1.0167452
• Log P: 2.4373853
• 摩尔折射率: 77.6035 cm^3
• 极化性: 29.918077 Å^3
• 极化表面积: 70.75 Å^2