2-[5-(3-ethynylphenyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 412225
• 分子式: C14H8N4O
• 平均质量: 248.23952
• 单一同位素质量: 248.0698109
• SMILES: n1c(noc1c1cc(C#C)ccc1)c1nccnc1
• Canonical SMILES: C#Cc1cccc(c1)c1onc(n1)c1cnccn1
• InChI: InChI=1S/C14H8N4O/c1-2-10-4-3-5-11(8-10)14-17-13(18-19-14)12-9-15-6-7-16-12/h1,3-9H
• InChIKey: NLQPTOKXQDYPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-ethynylphenyl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC传统名: 2-[5-(3-ethynylphenyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 2-[5-(3-ethynylphenyl)-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): 2.2932029
• LogD (pH = 7.4): 2.293203
• Log P: 2.2932034
• 摩尔折射率: 87.6733 cm^3
• 极化性: 26.797007 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.54
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3