ethyl 4-oxo-3-(2-oxo-1,2-dihydropyridin-3-yl)-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226597
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: c12c(OC(C2c2c(=O)[nH]ccc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc[nH]c1=O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C19H15NO6/c1-2-24-19(23)16-13(11-7-5-9-20-17(11)21)14-15(26-16)10-6-3-4-8-12(10)25-18(14)22/h3-9,13,16H,2H2,1H3,(H,20,21)
• InChIKey: FYCINCFIQRBUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3-(2-oxo-1,2-dihydropyridin-3-yl)-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 4-oxo-3-(2-oxo-1H-pyridin-3-yl)-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282507
• PubChem CID: 71753757

理论计算性质

• Acid pKa: -15.978259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5953866
• LogD (pH = 7.4): -1.5954049
• Log P: -2.2763088
• 摩尔折射率: 92.035 cm^3
• 极化性: 34.897137 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 4
• 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