4-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227773
• 分子式: C19H16N2O5
• 平均质量: 352.34074
• 单一同位素质量: 352.10592162
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C19H16N2O5/c1-9-5-15-17(19(24)20-9)12(8-16(22)26-15)13-7-10-6-11(25-2)3-4-14(10)21-18(13)23/h3-7,12H,8H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: XEYVSVQWHYGOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283683
• PubChem CID: 71754893

理论计算性质

• Acid pKa: -10.997103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6699346
• LogD (pH = 7.4): -1.6675224
• Log P: -2.9455755
• 摩尔折射率: 97.1329 cm^3
• 极化性: 35.323746 Å^3
• 极化表面积: 93.73 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