4-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase编号: 225597
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1c(=O)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C19H18N2O5/c1-19(2)16-15(18(24)26-19)11(8-14(22)21-16)12-7-9-6-10(25-3)4-5-13(9)20-17(12)23/h4-7,11H,8H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: HUHJNJLXBOTCTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281507
• PubChem CID: 71753381

理论计算性质

• Acid pKa: -10.789614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6564506
• LogD (pH = 7.4): -1.6536405
• Log P: -3.9646199
• 摩尔折射率: 95.5227 cm^3
• 极化性: 35.57086 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