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

• ChemBase编号: 85382
• 分子式: C19H25BrN4O3S2
• 平均质量: 501.4608
• 单一同位素质量: 500.05514468
• SMILES: [n+]1(c(scc1C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)CC.[Br-]
• Canonical SMILES: CC[n+]1c(scc1C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C.[Br-]
• InChI: InChI=1S/C19H24N4O3S2.BrH/c1-6-23-16(19(3,4)5)12-27-18(23)20-14-7-9-15(10-8-14)28(24,25)22-17-11-13(2)26-21-17;/h7-12H,6H2,1-5H3,(H,21,22);1H
• InChIKey: YRKIZFUTQSJBRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00099705
• PubChem SID: 162072498
• PubChem CID: 2795342

理论计算性质

• Acid pKa: 7.2654686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18520223
• LogD (pH = 7.4): -0.15744369
• Log P: 0.1920774
• 摩尔折射率: 122.0909 cm^3
• 极化性: 42.63009 Å^3
• 极化表面积: 88.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false