2,3-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoxaline

• ChemBase编号: 706711
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(noc1c1cc2nc(c(nc2cc1)C)C)C1COCC1
• Canonical SMILES: Cc1nc2ccc(cc2nc1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O2/c1-9-10(2)18-14-7-11(3-4-13(14)17-9)16-19-15(20-22-16)12-5-6-21-8-12/h3-4,7,12H,5-6,8H2,1-2H3
• InChIKey: QEOKIKRABBWCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoxaline
• 别名: 2,3-dimethyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0958114
• LogD (pH = 7.4): 2.0959475
• Log P: 2.0959492
• 摩尔折射率: 90.9712 cm^3
• 极化性: 32.219837 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: 1.78
• LOG S: -2.88
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2