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

• ChemBase编号: 120035
• 分子式: C12H11NO4
• 平均质量: 233.22004
• 单一同位素质量: 233.06880784
• SMILES: c1(c(=O)c2c(n(c1)C)c(OC)ccc2)C(=O)O
• Canonical SMILES: COc1cccc2c1n(C)cc(c2=O)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-13-6-8(12(15)16)11(14)7-4-3-5-9(17-2)10(7)13/h3-6H,1-2H3,(H,15,16)
• InChIKey: LALQCDCNTGGOTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214388
• PubChem CID: 33779172

理论计算性质

• Acid pKa: 5.9090624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.072505
• LogD (pH = 7.4): -0.2853488
• Log P: 1.2154342
• 摩尔折射率: 61.791 cm^3
• 极化性: 22.836584 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds