2-(dimethylamino)-2-(4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

• ChemBase编号: 327600
• 分子式: C15H23FN2O2
• 平均质量: 282.3537232
• 单一同位素质量: 282.17435621
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)C(c1ccc(cc1)F)N(C)C)(C)C
• InChI: InChI=1S/C15H23FN2O2/c1-15(2,10-19)9-17-14(20)13(18(3)4)11-5-7-12(16)8-6-11/h5-8,13,19H,9-10H2,1-4H3,(H,17,20)
• InChIKey: JQCMIBTUWYVWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.62355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.017780181
• LogD (pH = 7.4): 1.3558269
• Log P: 1.5055504
• 摩尔折射率: 77.2829 cm^3
• 极化性: 29.917633 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6