4-(4-chloro-3-methylphenyl)-2-[(3-chloro-4-fluorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide

• ChemBase编号: 96296
• 分子式: C18H16BrCl2FN2S
• 平均质量: 462.2064432
• 单一同位素质量: 459.9578651
• SMILES: [n+]1(c(scc1c1ccc(c(c1)C)Cl)Nc1cc(c(cc1)F)Cl)CC.[Br-]
• Canonical SMILES: CC[n+]1c(scc1c1ccc(c(c1)C)Cl)Nc1ccc(c(c1)Cl)F.[Br-]
• InChI: InChI=1S/C18H15Cl2FN2S.BrH/c1-3-23-17(12-4-6-14(19)11(2)8-12)10-24-18(23)22-13-5-7-16(21)15(20)9-13;/h4-10H,3H2,1-2H3;1H
• InChIKey: CQWRSRIJWYQEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-3-methylphenyl)-2-[(3-chloro-4-fluorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• IUPAC传统名: 4-(4-chloro-3-methylphenyl)-2-[(3-chloro-4-fluorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• 别名: 2-(3-chloro-4-fluoroanilino)-4-(4-chloro-3-methylphenyl)-3-ethyl-1,3-thiazol-3-ium bromide

登记号

• MDL号: MFCD00178729
• PubChem SID: 162082945
• PubChem CID: 2781271

理论计算性质

• Acid pKa: 8.621125
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5119092
• LogD (pH = 7.4): 2.4875205
• Log P: 2.5122297
• 摩尔折射率: 109.691 cm^3
• 极化性: 38.82731 Å^3
• 极化表面积: 15.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true