(benzylsulfamoyl)(methyl){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 680843
• 分子式: C16H17F3N2O2S
• 平均质量: 358.3785896
• 单一同位素质量: 358.09628345
• SMILES: S(=O)(=O)(N(Cc1c(C(F)(F)F)cccc1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2S/c1-21(12-14-9-5-6-10-15(14)16(17,18)19)24(22,23)20-11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3
• InChIKey: YZIDGPZFKAMFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: (benzylsulfamoyl)(methyl){[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: N'-benzyl-N-methyl-N-[2-(trifluoromethyl)benzyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.971692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0065174
• LogD (pH = 7.4): 3.0064158
• Log P: 3.006519
• 摩尔折射率: 86.7306 cm^3
• 极化性: 33.33839 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4