2-(dimethylamino)-2-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 319582
• 分子式: C14H21FN2O2
• 平均质量: 268.3271432
• 单一同位素质量: 268.15870614
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)C(c1ccccc1F)N(C)C)(C)C
• InChI: InChI=1S/C14H21FN2O2/c1-14(2,9-18)16-13(19)12(17(3)4)10-7-5-6-8-11(10)15/h5-8,12,18H,9H2,1-4H3,(H,16,19)
• InChIKey: NHIKQYXEIMDNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.702699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3619761
• LogD (pH = 7.4): 1.1422313
• Log P: 1.1710672
• 摩尔折射率: 72.7152 cm^3
• 极化性: 28.081863 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5