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

• ChemBase编号: 227788
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H16N2O4/c1-10-7-15-17(18(23)20-10)12(9-16(22)25-15)13-8-11-5-3-4-6-14(11)21(2)19(13)24/h3-8,12H,9H2,1-2H3,(H,20,23)
• InChIKey: MIWBEPLPSCVVGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283698
• PubChem CID: 71754908

理论计算性质

• Acid pKa: -11.005949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6545068
• LogD (pH = 7.4): -1.6458632
• Log P: -3.4425025
• 摩尔折射率: 93.7856 cm^3
• 极化性: 34.619465 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 1
• 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