2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase编号: 25362
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: c1(c2c(nc(c1)c1cc(c(cc1)OC)OC)ccc(c2)C)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C19H17NO4/c1-11-4-6-15-13(8-11)14(19(21)22)10-16(20-15)12-5-7-17(23-2)18(9-12)24-3/h4-10H,1-3H3,(H,21,22)
• InChIKey: YOMZOJBFPXHVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• 别名: 2-(3,4-Dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD03074420
• PubChem SID: 160988669
• PubChem CID: 860398

理论计算性质

• Acid pKa: 3.5875988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0993285
• LogD (pH = 7.4): 0.6677962
• Log P: 4.019638
• 摩尔折射率: 89.9673 cm^3
• 极化性: 37.04045 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false