ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(quinoxalin-6-yl)propanoate

• ChemBase编号: 225560
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc2nccnc2cc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H18N2O6/c1-2-26-17(24)9-13(19-18(25)16(23)8-12(10-22)27-19)11-3-4-14-15(7-11)21-6-5-20-14/h3-8,13,22,25H,2,9-10H2,1H3
• InChIKey: JBUSYDPHMOWTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(quinoxalin-6-yl)propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(quinoxalin-6-yl)propanoate

登记号

• PubChem SID: 164281470
• PubChem CID: 71753348

理论计算性质

• Acid pKa: 9.006414
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.67554986
• LogD (pH = 7.4): 0.66513544
• Log P: 0.6757513
• 摩尔折射率: 97.3519 cm^3
• 极化性: 37.89497 Å^3
• 极化表面积: 118.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds