N-methyl-2-(methylamino)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 742612
• 分子式: C12H15F3N2O
• 平均质量: 260.2555096
• 单一同位素质量: 260.11364777
• SMILES: C(c1c(CN(C(=O)CNC)C)cccc1)(F)(F)F
• Canonical SMILES: CNCC(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C12H15F3N2O/c1-16-7-11(18)17(2)8-9-5-3-4-6-10(9)12(13,14)15/h3-6,16H,7-8H2,1-2H3
• InChIKey: RIURKYDEYQEHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[2-(trifluoromethyl)benzyl]glycinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4480463
• LogD (pH = 7.4): 0.10344187
• Log P: 1.527836
• 摩尔折射率: 62.9799 cm^3
• 极化性: 23.366032 Å^3
• 极化表面积: 32.34 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: 0.94
• LOG S: -1.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4