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

• ChemBase编号: 792882
• 分子式: C13H10F2N4O
• 平均质量: 276.2415064
• 单一同位素质量: 276.0822674
• SMILES: c1(nc(no1)Cc1c(cc(cc1)F)F)c1n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1)F)Cc1noc(n1)c1nccn1C
• InChI: InChI=1S/C13H10F2N4O/c1-19-5-4-16-12(19)13-17-11(18-20-13)6-8-2-3-9(14)7-10(8)15/h2-5,7H,6H2,1H3
• InChIKey: IPOCUTQJUOGNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-5-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-5-(1-methylimidazol-2-yl)-1,2,4-oxadiazole
• 别名: 3-(2,4-difluorobenzyl)-5-(1-methyl-1H-imidazol-2-yl)-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): 2.9242015
• LogD (pH = 7.4): 2.9309995
• Log P: 2.931087
• 摩尔折射率: 89.3717 cm^3
• 极化性: 24.498503 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.78
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3