3-methanesulfonamido-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 597152
• 分子式: C13H17F3N2O3S
• 平均质量: 338.3458896
• 单一同位素质量: 338.09119807
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1c(C(F)(F)F)cccc1)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H17F3N2O3S/c1-18(12(19)7-8-17-22(2,20)21)9-10-5-3-4-6-11(10)13(14,15)16/h3-6,17H,7-9H2,1-2H3
• InChIKey: FRPMHTNQASLIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-methanesulfonamido-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: N~1~-methyl-N~3~-(methylsulfonyl)-N~1~-[2-(trifluoromethyl)benzyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.218019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.646153
• LogD (pH = 7.4): 0.6460952
• Log P: 0.6461537
• 摩尔折射率: 75.9495 cm^3
• 极化性: 29.168718 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5