2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 735280
• 分子式: C19H20F4N2O
• 平均质量: 368.3685128
• 单一同位素质量: 368.15117615
• SMILES: C(c1c(CCNC(=O)C(c2ccc(cc2)F)N(C)C)cccc1)(F)(F)F
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H20F4N2O/c1-25(2)17(14-7-9-15(20)10-8-14)18(26)24-12-11-13-5-3-4-6-16(13)19(21,22)23/h3-10,17H,11-12H2,1-2H3,(H,24,26)
• InChIKey: XFOGSJOQAQTHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.284364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5316632
• LogD (pH = 7.4): 3.905269
• Log P: 4.0550003
• 摩尔折射率: 92.7072 cm^3
• 极化性: 34.417915 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7