3-(4-fluorophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)-3-phenylpropanamide

• ChemBase编号: 425073
• 分子式: C20H24FNO2
• 平均质量: 329.4084632
• 单一同位素质量: 329.17910723
• SMILES: C(CC(=O)NCC(CO)(C)C)(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: OCC(CNC(=O)CC(c1ccc(cc1)F)c1ccccc1)(C)C
• InChI: InChI=1S/C20H24FNO2/c1-20(2,14-23)13-22-19(24)12-18(15-6-4-3-5-7-15)16-8-10-17(21)11-9-16/h3-11,18,23H,12-14H2,1-2H3,(H,22,24)
• InChIKey: AGBJNTOVOHVRGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.857806
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.377354
• LogD (pH = 7.4): 3.3773541
• Log P: 3.3773541
• 摩尔折射率: 93.4625 cm^3
• 极化性: 36.12735 Å^3
• 极化表面积: 49.33 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: 2
• Log P: 3.34
• LOG S: -4.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7