4-(6-methoxy-4-oxo-4H-chromen-3-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 228115
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)c2c(oc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(co2)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C19H15NO6/c1-9-5-15-17(19(23)20-9)11(7-16(21)26-15)13-8-25-14-4-3-10(24-2)6-12(14)18(13)22/h3-6,8,11H,7H2,1-2H3,(H,20,23)
• InChIKey: CDLOEXZQTDHZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-4-oxo-4H-chromen-3-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 4-(6-methoxy-4-oxochromen-3-yl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164284025
• PubChem CID: 71755232

理论计算性质

• Acid pKa: -15.539614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5951062
• LogD (pH = 7.4): -1.5951505
• Log P: -2.189477
• 摩尔折射率: 93.1418 cm^3
• 极化性: 34.803646 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 2
• 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