3-{[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridine

• ChemBase编号: 709540
• 分子式: C15H12FN3O
• 平均质量: 269.2736832
• 单一同位素质量: 269.09644024
• SMILES: n1c(onc1Cc1cnccc1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C15H12FN3O/c1-10-7-12(16)4-5-13(10)15-18-14(19-20-15)8-11-3-2-6-17-9-11/h2-7,9H,8H2,1H3
• InChIKey: LEKLRUJTZVEMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridine
• 别名: 3-{[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4288156
• LogD (pH = 7.4): 3.5738068
• Log P: 3.576107
• 摩尔折射率: 84.2227 cm^3
• 极化性: 27.596395 Å^3
• 极化表面积: 51.81 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: 2.28
• LOG S: -1.81
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3