3-[2-(2-methylpropanesulfonyl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 480988
• 分子式: C14H19F3N2O4S
• 平均质量: 368.3718696
• 单一同位素质量: 368.10176276
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c(OC(F)(F)F)cccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2O4S/c1-10(2)9-24(21,22)8-7-18-13(20)19-11-5-3-4-6-12(11)23-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,20)
• InChIKey: IHFHJLBAAUVTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-[2-(isobutylsulfonyl)ethyl]-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.812161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.608383
• LogD (pH = 7.4): 2.6083672
• Log P: 2.6083832
• 摩尔折射率: 79.2933 cm^3
• 极化性: 31.743206 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8