N-(2,2-difluoroethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 586939
• 分子式: C13H18F2N2O
• 平均质量: 256.2916264
• 单一同位素质量: 256.13871965
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCC(F)F
• Canonical SMILES: FC(CNC(=O)C(c1ccc(cc1)C)N(C)C)F
• InChI: InChI=1S/C13H18F2N2O/c1-9-4-6-10(7-5-9)12(17(2)3)13(18)16-8-11(14)15/h4-7,11-12H,8H2,1-3H3,(H,16,18)
• InChIKey: FIUCEWOQDLNYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-(2,2-difluoroethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: N-(2,2-difluoroethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.572028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12543872
• LogD (pH = 7.4): 1.7098006
• Log P: 2.001073
• 摩尔折射率: 66.7511 cm^3
• 极化性: 25.30749 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: 2.17
• LOG S: -2.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4