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

• ChemBase编号: 227922
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)n(c2c(c1)cc(cc2)C)CC(C)C
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1cc2cc(C)ccc2n(c1=O)CC(C)C
• InChI: InChI=1S/C23H24N2O4/c1-12(2)11-25-18-6-5-13(3)7-15(18)9-17(23(25)28)16-10-20(26)29-19-8-14(4)24-22(27)21(16)19/h5-9,12,16H,10-11H2,1-4H3,(H,24,27)
• InChIKey: YYJPPOIXDRASHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283832
• PubChem CID: 71755041

理论计算性质

• Acid pKa: -11.012281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04892352
• LogD (pH = 7.4): 0.11111905
• Log P: -2.4358096
• 摩尔折射率: 112.571 cm^3
• 极化性: 41.89374 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 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