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

• ChemBase编号: 417220
• 分子式: C13H10F2N4O
• 平均质量: 276.2415064
• 单一同位素质量: 276.0822674
• SMILES: c1(c2ncn(c2)C)nc(on1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H10F2N4O/c1-19-6-11(16-7-19)13-17-12(20-18-13)5-8-2-3-9(14)10(15)4-8/h2-4,6-7H,5H2,1H3
• InChIKey: JZDONBUVWRADOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-difluorophenyl)methyl]-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3,4-difluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
• 别名: 5-(3,4-difluorobenzyl)-3-(1-methyl-1H-imidazol-4-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): 2.8381767
• LogD (pH = 7.4): 2.8931937
• Log P: 2.8939486
• 摩尔折射率: 79.1601 cm^3
• 极化性: 25.118366 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: 1.76
• LOG S: -2.72
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3