2-[5-(2,6-difluoro-3-methylphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 826537
• 分子式: C14H10F2N4O2
• 平均质量: 304.2516064
• 单一同位素质量: 304.07718202
• SMILES: c1(nc(on1)COc1c(c(ccc1F)C)F)c1nccnc1
• Canonical SMILES: Fc1ccc(c(c1OCc1onc(n1)c1nccnc1)F)C
• InChI: InChI=1S/C14H10F2N4O2/c1-8-2-3-9(15)13(12(8)16)21-7-11-19-14(20-22-11)10-6-17-4-5-18-10/h2-6H,7H2,1H3
• InChIKey: WTXQPMGJQLKZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-difluoro-3-methylphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC传统名: 2-[5-(2,6-difluoro-3-methylphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 2-{5-[(2,6-difluoro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5584455
• LogD (pH = 7.4): 2.558446
• Log P: 2.558446
• 摩尔折射率: 83.2762 cm^3
• 极化性: 27.319447 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.4
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4