1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 820945
• 分子式: C13H10F2N4O
• 平均质量: 276.2415064
• 单一同位素质量: 276.0822674
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1ncnc1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)Cn1cncn1
• InChI: InChI=1S/C13H10F2N4O/c1-8-12(5-19-7-16-6-17-19)18-13(20-8)9-2-10(14)4-11(15)3-9/h2-4,6-7H,5H2,1H3
• InChIKey: DJTFOHSHHSXGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.971939
• LogD (pH = 7.4): 1.9721553
• Log P: 1.9721581
• 摩尔折射率: 89.6194 cm^3
• 极化性: 25.094463 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: 2.26
• LOG S: -3.15
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3