N-(2-acetamidophenyl)-2-({[3-(trifluoromethoxy)phenyl]methyl}amino)acetamide

• ChemBase编号: 755949
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: C(Oc1cc(CNCC(=O)Nc2c(NC(=O)C)cccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CNCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-12(25)23-15-7-2-3-8-16(15)24-17(26)11-22-10-13-5-4-6-14(9-13)27-18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: DQQNQQTZFUEFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-({[3-(trifluoromethoxy)phenyl]methyl}amino)acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-({[3-(trifluoromethoxy)phenyl]methyl}amino)acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-{[3-(trifluoromethoxy)benzyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 12.327798
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.69642246
• LogD (pH = 7.4): 2.428327
• Log P: 3.112702
• 摩尔折射率: 91.6012 cm^3
• 极化性: 34.865383 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7