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

• ChemBase编号: 353900
• 分子式: C12H8F2N4O
• 平均质量: 262.2149264
• 单一同位素质量: 262.06661734
• SMILES: c1(nc(no1)c1cc(c(cc1)F)F)c1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)c1onc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H8F2N4O/c1-6-5-15-11(16-6)12-17-10(18-19-12)7-2-3-8(13)9(14)4-7/h2-5H,1H3,(H,15,16)
• InChIKey: OCHKVNPXDMNQDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.795586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.925887
• LogD (pH = 7.4): 2.9331868
• Log P: 2.9334502
• 摩尔折射率: 95.1313 cm^3
• 极化性: 23.388689 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.13
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2