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

• ChemBase编号: 556010
• 分子式: C15H13F2N3O
• 平均质量: 289.2800264
• 单一同位素质量: 289.10266849
• SMILES: n1c(oc(c1Cn1cnc(c1)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)Cn1cnc(c1)C
• InChI: InChI=1S/C15H13F2N3O/c1-9-6-20(8-18-9)7-14-10(2)21-15(19-14)11-3-12(16)5-13(17)4-11/h3-6,8H,7H2,1-2H3
• InChIKey: GCGKUOILCAGFBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6581863
• LogD (pH = 7.4): 2.409651
• Log P: 2.4673939
• 摩尔折射率: 83.9849 cm^3
• 极化性: 27.676537 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.93
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3