3-[2-(dimethylsulfamoyl)ethyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 559795
• 分子式: C12H15F4N3O3S
• 平均质量: 357.3244128
• 单一同位素质量: 357.07702524
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C(F)(F)F)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H15F4N3O3S/c1-19(2)23(21,22)6-5-17-11(20)18-8-3-4-9(10(13)7-8)12(14,15)16/h3-4,7H,5-6H2,1-2H3,(H2,17,18,20)
• InChIKey: IMJFQVQBFLXQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]urea
• 别名: 2-[({[3-fluoro-4-(trifluoromethyl)phenyl]amino}carbonyl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.979481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.014404
• LogD (pH = 7.4): 1.014403
• Log P: 1.014404
• 摩尔折射率: 76.6996 cm^3
• 极化性: 28.405642 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5