(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

• ChemBase编号: 167947
• 分子式: C14H9ClF3NO2
• 平均质量: 315.6749696
• 单一同位素质量: 315.02739087
• SMILES: c1cc(cc2c1NC(=O)O[C@@]2(C#CC1CC1)C(F)(F)F)Cl
• Canonical SMILES: FC([C@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
• InChI: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m1/s1
• InChIKey: XPOQHMRABVBWPR-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
• IUPAC传统名: (4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
• 别名: (4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one; DMP 266; L 743726; Stocrin; Sustiva; Efavirenz

登记号

• CAS号: 154598-52-4
• PubChem SID: 162262080
• PubChem CID: 477099

理论计算性质

• Acid pKa: 12.523443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4565263
• LogD (pH = 7.4): 4.4565234
• Log P: 4.4565263
• 摩尔折射率: 71.3423 cm^3
• 极化性: 25.755894 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White to Off-White Solid
• 熔点: 134-136°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - E425000

A nonnucleoside HIV-1 reverse transcriptase inhibitor. Antiviral.

参考文献

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