1-ethyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 123217
• 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)c(OC)ccc2)C(=O)O
• Canonical SMILES: COc1cccc2c1n(CC)cc(c2=O)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-3-14-7-9(13(16)17)12(15)8-5-4-6-10(18-2)11(8)14/h4-7H,3H2,1-2H3,(H,16,17)
• InChIKey: CIAVNLVPVOWGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-ethyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
• 别名: 1-ethyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162217570
• PubChem CID: 304612

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.0056467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.454301
• LogD (pH = 7.4): 0.16388696
• Log P: 1.5722421
• 摩尔折射率: 66.5396 cm^3
• 极化性: 24.666296 Å^3
• 极化表面积: 66.84 Å^2