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

• ChemBase编号: 608705
• 分子式: C14H11F2N3O
• 平均质量: 275.2534464
• 单一同位素质量: 275.08701843
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1nccc1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)Cn1cccn1
• InChI: InChI=1S/C14H11F2N3O/c1-9-13(8-19-4-2-3-17-19)18-14(20-9)10-5-11(15)7-12(16)6-10/h2-7H,8H2,1H3
• InChIKey: PAYNZSKMROYIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(3,5-difluorophenyl)-5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazole
• 别名: 2-(3,5-difluorophenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6585553
• LogD (pH = 7.4): 2.6586761
• Log P: 2.6586778
• 摩尔折射率: 90.4453 cm^3
• 极化性: 25.916998 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: 2.93
• LOG S: -3.71
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3