2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide

• ChemBase编号: 786148
• 分子式: C15H23FN2O
• 平均质量: 266.3543232
• 单一同位素质量: 266.17944159
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)C(c1ccccc1F)N(C)C)(C)C
• InChI: InChI=1S/C15H23FN2O/c1-6-15(2,3)17-14(19)13(18(4)5)11-9-7-8-10-12(11)16/h7-10,13H,6H2,1-5H3,(H,17,19)
• InChIKey: MEGMGYUHKUNVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
• 别名: 2-(dimethylamino)-N-(1,1-dimethylpropyl)-2-(2-fluorophenyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.81

JChem

• 摩尔折射率: 75.6955 cm^3
• 极化性: 29.281437 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
• Acid pKa: 14.382912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9313585
• LogD (pH = 7.4): 2.7116637
• Log P: 2.7404995