3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]quinoxalin-2-ol

• ChemBase编号: 515041
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1c(noc1CCc1nc2c(nc1O)cccc2)CC
• Canonical SMILES: CCc1noc(n1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C14H14N4O2/c1-2-12-17-13(20-18-12)8-7-11-14(19)16-10-6-4-3-5-9(10)15-11/h3-6H,2,7-8H2,1H3,(H,16,19)
• InChIKey: ZATVQDPCNUIEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]quinoxalin-2-ol
• IUPAC传统名: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]quinoxalin-2-ol
• 别名: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 12.098241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9729683
• LogD (pH = 7.4): 2.973094
• Log P: 2.9731042
• 摩尔折射率: 72.952 cm^3
• 极化性: 28.496813 Å^3
• 极化表面积: 84.93 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: 1
• Log P: 2.22
• LOG S: -3.07
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 4