2-(5-ethylthiophen-2-yl)-6-methylquinoline-4-carboxylic acid

• ChemBase编号: 25341
• 分子式: C17H15NO2S
• 平均质量: 297.3715
• 单一同位素质量: 297.08234973
• SMILES: c1(c2c(nc(c3sc(cc3)CC)c1)ccc(c2)C)C(=O)O
• Canonical SMILES: CCc1ccc(s1)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C17H15NO2S/c1-3-11-5-7-16(21-11)15-9-13(17(19)20)12-8-10(2)4-6-14(12)18-15/h4-9H,3H2,1-2H3,(H,19,20)
• InChIKey: VRWJVGDWLYHRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylthiophen-2-yl)-6-methylquinoline-4-carboxylic acid
• IUPAC传统名: 2-(5-ethylthiophen-2-yl)-6-methylquinoline-4-carboxylic acid
• 别名: 2-(5-Ethylthien-2-yl)-6-methylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD03074264
• PubChem SID: 160988648
• PubChem CID: 842680

理论计算性质

• Acid pKa: 3.572562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2793496
• LogD (pH = 7.4): 1.8496618
• Log P: 5.202558
• 摩尔折射率: 83.5111 cm^3
• 极化性: 34.27847 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 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