2-sulfanyl-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide

• ChemBase编号: 232784
• 分子式: C17H11F3N2OS
• 平均质量: 348.3422496
• 单一同位素质量: 348.05441864
• SMILES: C(=O)(c1c2c(nc(c1)S)cccc2)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nc2ccccc2c(c1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H11F3N2OS/c18-17(19,20)12-6-2-4-8-14(12)22-16(23)11-9-15(24)21-13-7-3-1-5-10(11)13/h1-9H,(H,21,24)(H,22,23)
• InChIKey: ULKAJGWDCABEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-sulfanyl-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• IUPAC传统名: 2-sulfanyl-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• 别名: 2-mercapto-N-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide

登记号

• MDL号: MFCD03152398
• PubChem SID: 164288694
• PubChem CID: 2345016

理论计算性质

• Acid pKa: 7.2803636
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.781424
• LogD (pH = 7.4): 4.444133
• Log P: 4.7882986
• 摩尔折射率: 89.8098 cm^3
• 极化性: 33.566605 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.704

产品相关信息

• 纯度: 95%