2-(5-ethylthiophen-2-yl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase编号: 25417
• 分子式: C18H17NO2S
• 平均质量: 311.39808
• 单一同位素质量: 311.09799979
• SMILES: n1c2c(c(cc1c1sc(cc1)CC)C(=O)O)cc(cc2C)C
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H17NO2S/c1-4-12-5-6-16(22-12)15-9-14(18(20)21)13-8-10(2)7-11(3)17(13)19-15/h5-9H,4H2,1-3H3,(H,20,21)
• InChIKey: PBWNYTLAPPUHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylthiophen-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC传统名: 2-(5-ethylthiophen-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
• 别名: 2-(5-Ethylthien-2-yl)-6,8-dimethylquinoline-4-carboxylic acid

登记号

• MDL号: MFCD03075311
• PubChem SID: 160988724
• PubChem CID: 843007

理论计算性质

• Acid pKa: 3.5890048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8086722
• LogD (pH = 7.4): 2.368662
• Log P: 5.7159796
• 摩尔折射率: 88.5523 cm^3
• 极化性: 36.04383 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