3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 631327
• 分子式: C17H15ClF3NO2
• 平均质量: 357.7547096
• 单一同位素质量: 357.07434107
• SMILES: C(c1c(O)cccc1)(c1cc(Cl)ccc1)CC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)Cl)NCC(F)(F)F
• InChI: InChI=1S/C17H15ClF3NO2/c18-12-5-3-4-11(8-12)14(13-6-1-2-7-15(13)23)9-16(24)22-10-17(19,20)21/h1-8,14,23H,9-10H2,(H,22,24)
• InChIKey: JRYPTQUKGWSGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.997044
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.148565
• LogD (pH = 7.4): 4.13846
• Log P: 4.148695
• 摩尔折射率: 85.5649 cm^3
• 极化性: 32.10576 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: 3.59
• LOG S: -5.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5