ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(pyridin-3-yl)propanoate

• ChemBase编号: 226206
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)c1cnccc1
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1cccnc1
• InChI: InChI=1S/C19H18N2O4/c1-2-25-16(22)10-14(12-6-5-9-20-11-12)17-18(23)13-7-3-4-8-15(13)21-19(17)24/h3-9,11,14H,2,10H2,1H3,(H2,21,23,24)
• InChIKey: BTNFNAMREJMGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(pyridin-3-yl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(pyridin-3-yl)propanoate

登记号

• PubChem SID: 164282116
• PubChem CID: 71692172

理论计算性质

• Acid pKa: 6.9997554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4189402
• LogD (pH = 7.4): 0.96528333
• Log P: 1.5138942
• 摩尔折射率: 94.4004 cm^3
• 极化性: 35.439266 Å^3
• 极化表面积: 88.52 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