3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

• ChemBase编号: 6319
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: o1nc(C)cc1CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
• Canonical SMILES: Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
• InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole
• IUPAC传统名: pleconaril
• 别名: 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE; 3-[3,5-Dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole; Picovir; VP 63843; Win 63843; Pleconaril

登记号

• CAS号: 153168-05-9
• PubChem SID: 162103418
• PubChem CID: 1684

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0391607
• LogD (pH = 7.4): 5.03922
• Log P: 5.0392203
• 摩尔折射率: 104.1153 cm^3
• 极化性: 33.92289 Å^3
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.7
• LOG S: -4.24
• 溶解度: 2.19e-02 g/l

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 58-60°C

安全信息

• 保存条件: Refrigerator

详细说明

DrugBank - DB08716

Drug information: experimental

Toronto Research Chemicals - P580350

Picornavirus replication inhibitor. Antiviral.

参考文献

• Kearns, G.L., J. Clin. Pharmacol., 39, 613 (1999)
• Schmidtke, M. et al.: Antiviral Res. 81, 56 (2009)