2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carboxylic acid

• ChemBase编号: 57041
• 分子式: C17H15NO2S
• 平均质量: 297.3715
• 单一同位素质量: 297.08234973
• SMILES: c1(ccc2c(c1)c(cc(n2)c1c(sc(c1)C)C)C(=O)O)C
• Canonical SMILES: Cc1cc(c(s1)C)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C17H15NO2S/c1-9-4-5-15-13(6-9)14(17(19)20)8-16(18-15)12-7-10(2)21-11(12)3/h4-8H,1-3H3,(H,19,20)
• InChIKey: GYXOTEIZJASUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carboxylic acid
• IUPAC传统名: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carboxylic acid
• 别名: 2-(2,5-Dimethyl-3-thienyl)-6-methylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD03420004
• PubChem SID: 162061804
• PubChem CID: 3952158

理论计算性质

• Acid pKa: 3.5778728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.486337
• LogD (pH = 7.4): 2.0550926
• Log P: 5.407144
• 摩尔折射率: 84.2593 cm^3
• 极化性: 34.18794 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false