3-(4-hydroxyphenyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 769441
• 分子式: C17H16F3NO2
• 平均质量: 323.3096496
• 单一同位素质量: 323.11331342
• SMILES: C(CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)CC(c1ccccc1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H16F3NO2/c18-17(19,20)11-21-16(23)15(13-4-2-1-3-5-13)10-12-6-8-14(22)9-7-12/h1-9,15,22H,10-11H2,(H,21,23)
• InChIKey: KUMFGIWVKZFHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-(4-hydroxyphenyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.355108
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.800559
• LogD (pH = 7.4): 3.7960021
• Log P: 3.8006175
• 摩尔折射率: 80.786 cm^3
• 极化性: 30.155466 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6