5-[1-(2-methoxyphenoxy)ethyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 503647
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)C(Oc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OC(c1onc(n1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H17F3N2O3/c1-12(26-16-9-4-3-8-15(16)25-2)18-23-17(24-27-18)11-13-6-5-7-14(10-13)19(20,21)22/h3-10,12H,11H2,1-2H3
• InChIKey: WUHRIZJUDXQXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyphenoxy)ethyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-methoxyphenoxy)ethyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole
• 别名: 5-[1-(2-methoxyphenoxy)ethyl]-3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0146317
• LogD (pH = 7.4): 5.0146317
• Log P: 5.0146317
• 摩尔折射率: 93.354 cm^3
• 极化性: 34.389652 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.33
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 7