2-{5-[2-(2-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase编号: 682931
• 分子式: C14H11FN4O
• 平均质量: 270.2617432
• 单一同位素质量: 270.09168921
• SMILES: c1(nc(on1)CCc1c(F)cccc1)c1nccnc1
• Canonical SMILES: Fc1ccccc1CCc1onc(n1)c1cnccn1
• InChI: InChI=1S/C14H11FN4O/c15-11-4-2-1-3-10(11)5-6-13-18-14(19-20-13)12-9-16-7-8-17-12/h1-4,7-9H,5-6H2
• InChIKey: HPUXLVZBYSAQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyrazine
• IUPAC传统名: 2-{5-[2-(2-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyrazine
• 别名: 2-{5-[2-(2-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.649885
• LogD (pH = 7.4): 2.6498854
• Log P: 2.6498854
• 摩尔折射率: 81.3794 cm^3
• 极化性: 26.75443 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.69
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4