methyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase编号: 226601
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1c(=O)[nH]c2c(c1)ccc(c2)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C20H20N2O6/c1-10-6-16(23)18(20(26)21-10)13(9-17(24)28-3)14-7-11-4-5-12(27-2)8-15(11)22-19(14)25/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,21,23,26)
• InChIKey: SLUYJPJGGJZQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC传统名: methyl 3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

登记号

• PubChem SID: 164282511
• PubChem CID: 71753761

理论计算性质

• Acid pKa: -9.403158
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6583167
• LogD (pH = 7.4): -1.6571505
• Log P: -2.9464176
• 摩尔折射率: 105.3942 cm^3
• 极化性: 38.52841 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 6
• 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