3-(4-fluoro-3-methoxyphenyl)-5-(2-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 467341
• 分子式: C13H11FN4O2
• 平均质量: 274.2504432
• 单一同位素质量: 274.08660383
• SMILES: n1c(c2nc([nH]c2)C)onc1c1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)c1noc(n1)c1c[nH]c(n1)C
• InChI: InChI=1S/C13H11FN4O2/c1-7-15-6-10(16-7)13-17-12(18-20-13)8-3-4-9(14)11(5-8)19-2/h3-6H,1-2H3,(H,15,16)
• InChIKey: DJJGPOFLWQVWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methoxyphenyl)-5-(2-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-fluoro-3-methoxyphenyl)-5-(2-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-(4-fluoro-3-methoxyphenyl)-5-(2-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 10.678006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4020534
• LogD (pH = 7.4): 2.5871847
• Log P: 2.5903955
• 摩尔折射率: 90.8899 cm^3
• 极化性: 26.813486 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.08
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3