2-{5-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase编号: 716421
• 分子式: C13H7F3N4O
• 平均质量: 292.2160896
• 单一同位素质量: 292.05719552
• SMILES: c1(nc(on1)Cc1c(cc(cc1F)F)F)c1nccnc1
• Canonical SMILES: Fc1cc(F)c(c(c1)F)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C13H7F3N4O/c14-7-3-9(15)8(10(16)4-7)5-12-19-13(20-21-12)11-6-17-1-2-18-11/h1-4,6H,5H2
• InChIKey: INSIAMGLWLOEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• IUPAC传统名: 2-{5-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• 别名: 2-[5-(2,4,6-trifluorobenzyl)-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): 2.5235872
• LogD (pH = 7.4): 2.5235875
• Log P: 2.5235875
• 摩尔折射率: 77.2112 cm^3
• 极化性: 24.571518 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.97
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3