N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-4-methoxybenzamide

• ChemBase编号: 164163
• 分子式: C21H17ClF3NO3
• 平均质量: 423.8127896
• 单一同位素质量: 423.08490575
• SMILES: c1(ccc(c(c1)C(O)(C#CC1CC1)C(F)(F)F)NC(=O)c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1C(C(F)(F)F)(C#CC1CC1)O)Cl
• InChI: InChI=1S/C21H17ClF3NO3/c1-29-16-7-4-14(5-8-16)19(27)26-18-9-6-15(22)12-17(18)20(28,21(23,24)25)11-10-13-2-3-13/h4-9,12-13,28H,2-3H2,1H3,(H,26,27)
• InChIKey: QVQIJMIAFKHTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-4-methoxybenzamide
• IUPAC传统名: N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]-4-methoxybenzamide
• 别名: SW 965; rac N-[4-Chloro-2-[3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propynyl]phenyl]-4-methoxybenzamide

登记号

• PubChem SID: 162258298
• PubChem CID: 46780976

理论计算性质

• Acid pKa: 8.849016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.014967
• LogD (pH = 7.4): 5.000004
• Log P: 5.0151615
• 摩尔折射率: 105.1137 cm^3
• 极化性: 38.317097 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - C365150

An impurity arising in the synthesis of Efavirenz (E425000).

参考文献

• Young, S.D., et al.: Antimicrob. Ag. Chemother., 39, 2602 (1995)