3-(carboxymethyl)-6-methyl-2-phenylquinoline-4-carboxylic acid

• ChemBase编号: 192774
• 分子式: C19H15NO4
• 平均质量: 321.3267
• 单一同位素质量: 321.10010797
• SMILES: c1(c(c2c(nc1c1ccccc1)ccc(c2)C)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(nc2c(c1C(=O)O)cc(cc2)C)c1ccccc1
• InChI: InChI=1S/C19H15NO4/c1-11-7-8-15-13(9-11)17(19(23)24)14(10-16(21)22)18(20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: VVUSATDXAXUWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carboxymethyl)-6-methyl-2-phenylquinoline-4-carboxylic acid
• IUPAC传统名: 3-(carboxymethyl)-6-methyl-2-phenylquinoline-4-carboxylic acid

登记号

• PubChem SID: 164248684
• PubChem CID: 712888

理论计算性质

• Acid pKa: 3.4770582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9286183
• LogD (pH = 7.4): -2.2300901
• Log P: 3.9727287
• 摩尔折射率: 88.3485 cm^3
• 极化性: 36.185932 Å^3
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 4
• 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