3-[2-(dimethylsulfamoyl)ethyl]-1-(2,3,4-trifluorophenyl)urea

• ChemBase编号: 398155
• 分子式: C11H14F3N3O3S
• 平均质量: 325.3073696
• 单一同位素质量: 325.07079698
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H14F3N3O3S/c1-17(2)21(19,20)6-5-15-11(18)16-8-4-3-7(12)9(13)10(8)14/h3-4H,5-6H2,1-2H3,(H2,15,16,18)
• InChIKey: LAHNZMABPPYIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(2,3,4-trifluorophenyl)urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(2,3,4-trifluorophenyl)urea
• 别名: N,N-dimethyl-2-({[(2,3,4-trifluorophenyl)amino]carbonyl}amino)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.420341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42195892
• LogD (pH = 7.4): 0.42192003
• Log P: 0.4219594
• 摩尔折射率: 71.1587 cm^3
• 极化性: 26.650427 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.09
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4