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

• ChemBase编号: 861720
• 分子式: C15H13F2N3O
• 平均质量: 289.2800264
• 单一同位素质量: 289.10266849
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1c(ncc1)C
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)Cn1ccnc1C
• InChI: InChI=1S/C15H13F2N3O/c1-9-14(8-20-4-3-18-10(20)2)19-15(21-9)11-5-12(16)7-13(17)6-11/h3-7H,8H2,1-2H3
• InChIKey: KLNWSNUNDRPQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(3,5-difluorophenyl)-5-methyl-4-[(2-methylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(3,5-difluorophenyl)-5-methyl-4-[(2-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): 1.4528139
• LogD (pH = 7.4): 2.2330904
• Log P: 2.4590883
• 摩尔折射率: 83.8341 cm^3
• 极化性: 27.675285 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: 2.79
• LOG S: -3.69
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3