2-(3,5-difluorophenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole

• ChemBase编号: 593852
• 分子式: C14H11F2N3O
• 平均质量: 275.2534464
• 单一同位素质量: 275.08701843
• SMILES: n1c(oc(c1Cn1cncc1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)Cn1cncc1
• InChI: InChI=1S/C14H11F2N3O/c1-9-13(7-19-3-2-17-8-19)18-14(20-9)10-4-11(15)6-12(16)5-10/h2-6,8H,7H2,1H3
• InChIKey: SQOBLGQVAGVKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-4-(1H-imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(3,5-difluorophenyl)-4-(imidazol-1-ylmethyl)-5-methyl-1,3-oxazole
• 别名: 2-(3,5-difluorophenyl)-4-(1H-imidazol-1-ylmethyl)-5-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): 1.80945
• LogD (pH = 7.4): 2.2740498
• Log P: 2.3360238
• 摩尔折射率: 79.3934 cm^3
• 极化性: 25.92306 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: 2.61
• LOG S: -3.44
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3