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

• ChemBase编号: 846367
• 分子式: C15H14F2N4O
• 平均质量: 304.2946664
• 单一同位素质量: 304.11356753
• SMILES: n1(nc(nc1C)C)Cc1nc(oc1C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)Cn1nc(nc1C)C
• InChI: InChI=1S/C15H14F2N4O/c1-8-14(7-21-10(3)18-9(2)20-21)19-15(22-8)11-4-12(16)6-13(17)5-11/h4-6H,7H2,1-3H3
• InChIKey: IPTYCUQXVDUNMY-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}-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1,2,4-triazole
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-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): 2.779211
• LogD (pH = 7.4): 2.78005
• Log P: 2.7800608
• 摩尔折射率: 98.6845 cm^3
• 极化性: 28.587696 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: 2.56
• LOG S: -3.61
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3