4-(7-methoxy-1-methyl-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: 227534
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)n(c2c(c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C20H18N2O5/c1-10-6-16-18(19(24)21-10)13(9-17(23)27-16)14-7-11-4-5-12(26-3)8-15(11)22(2)20(14)25/h4-8,13H,9H2,1-3H3,(H,21,24)
• InChIKey: HWWROTBVETUCLR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283444
• PubChem CID: 71754663

理论计算性质

• Acid pKa: -11.009569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.811796
• LogD (pH = 7.4): -1.8035296
• Log P: -3.5819607
• 摩尔折射率: 100.2488 cm^3
• 极化性: 37.1563 Å^3
• 极化表面积: 84.94 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