5-(5-ethyl-1,3-oxazol-4-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 384053
• 分子式: C14H12FN3O2
• 平均质量: 273.2623832
• 单一同位素质量: 273.09135486
• SMILES: c1(c2ncoc2CC)nc(no1)Cc1c(F)cccc1
• Canonical SMILES: CCc1ocnc1c1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C14H12FN3O2/c1-2-11-13(16-8-19-11)14-17-12(18-20-14)7-9-5-3-4-6-10(9)15/h3-6,8H,2,7H2,1H3
• InChIKey: JBEFSBKGUABNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-(2-fluorobenzyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3171918
• LogD (pH = 7.4): 3.317192
• Log P: 3.317192
• 摩尔折射率: 81.3495 cm^3
• 极化性: 26.404554 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.95
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4