3-(3-carboxypropyl)-4-(4-chlorophenyl)-2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-3-ium bromide

• ChemBase编号: 96324
• 分子式: C20H17BrClF3N2O2S
• 平均质量: 521.7783896
• 单一同位素质量: 519.98347313
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1c(cccc1)C(F)(F)F)CCCC(=O)O.[Br-]
• Canonical SMILES: OC(=O)CCC[n+]1c(scc1c1ccc(cc1)Cl)Nc1ccccc1C(F)(F)F.[Br-]
• InChI: InChI=1S/C20H16ClF3N2O2S.BrH/c21-14-9-7-13(8-10-14)17-12-29-19(26(17)11-3-6-18(27)28)25-16-5-2-1-4-15(16)20(22,23)24;/h1-2,4-5,7-10,12H,3,6,11H2,(H,27,28);1H
• InChIKey: GJLJXWHEGRMSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-carboxypropyl)-4-(4-chlorophenyl)-2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-3-ium bromide
• IUPAC传统名: 3-(3-carboxypropyl)-4-(4-chlorophenyl)-2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-3-ium bromide
• 别名: 4-{4-(4-chlorophenyl)-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-3-ium-3-yl}butanoic acid bromide

登记号

• MDL号: MFCD00663559
• PubChem SID: 162082973
• PubChem CID: 2781317

理论计算性质

• Acid pKa: 3.9642642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6892749
• LogD (pH = 7.4): -0.03725979
• Log P: 1.7767594
• 摩尔折射率: 116.3927 cm^3
• 极化性: 40.87327 Å^3
• 极化表面积: 53.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false