4-(4-chlorophenyl)-3-methyl-2-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)-1,3-thiazol-3-ium bromide

• ChemBase编号: 85383
• 分子式: C20H18BrClN4O3S2
• 平均质量: 541.86892
• 单一同位素质量: 539.96922214
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C.[Br-]
• InChI: InChI=1S/C20H17ClN4O3S2.BrH/c1-13-11-19(23-28-13)24-30(26,27)17-9-7-16(8-10-17)22-20-25(2)18(12-29-20)14-3-5-15(21)6-4-14;/h3-12H,1-2H3,(H,23,24);1H
• InChIKey: SAAJZMFGKVMMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-3-methyl-2-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)-1,3-thiazol-3-ium bromide
• IUPAC传统名: 4-(4-chlorophenyl)-3-methyl-2-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)-1,3-thiazol-3-ium bromide
• 别名: 4-(4-chlorophenyl)-3-methyl-2-(4-{[(5-methylisoxazol-3-yl)amino]sulphonyl}anilino)-1,3-thiazol-3-ium bromide

登记号

• MDL号: MFCD00099704
• PubChem SID: 162072499
• PubChem CID: 2795344

理论计算性质

• Acid pKa: 7.252456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5343904
• LogD (pH = 7.4): 0.1841297
• Log P: 0.5414832
• 摩尔折射率: 128.6174 cm^3
• 极化性: 46.30945 Å^3
• 极化表面积: 88.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false