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

• ChemBase编号: 678974
• 分子式: C11H12N4O2
• 平均质量: 232.23858
• 单一同位素质量: 232.09602564
• SMILES: n1c(onc1C1COCC1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C11H12N4O2/c1-7-4-13-9(5-12-7)11-14-10(15-17-11)8-2-3-16-6-8/h4-5,8H,2-3,6H2,1H3
• InChIKey: JKSQAMPGCVVDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrazine
• IUPAC传统名: 2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrazine
• 别名: 2-methyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50723696
• LogD (pH = 7.4): 0.5072384
• Log P: 0.5072384
• 摩尔折射率: 70.3015 cm^3
• 极化性: 23.005495 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.35
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2