1-(5-methanesulfonamido-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase编号: 840249
• 分子式: C11H14F3N3O3S
• 平均质量: 325.3073696
• 单一同位素质量: 325.07079698
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC(F)(F)F)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCC(F)(F)F
• InChI: InChI=1S/C11H14F3N3O3S/c1-7-3-4-8(17-21(2,19)20)5-9(7)16-10(18)15-6-11(12,13)14/h3-5,17H,6H2,1-2H3,(H2,15,16,18)
• InChIKey: ZZNQBSDVAHUVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC传统名: 1-(5-methanesulfonamido-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
• 别名: N-[4-methyl-3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026577
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9427321
• LogD (pH = 7.4): 0.9418356
• Log P: 0.94274354
• 摩尔折射率: 71.6689 cm^3
• 极化性: 26.676617 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.15
• LOG S: -3.41
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4