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

• ChemBase编号: 226204
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1occc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccco1
• InChI: InChI=1S/C18H17NO5/c1-2-23-15(20)10-12(14-8-5-9-24-14)16-17(21)11-6-3-4-7-13(11)19-18(16)22/h3-9,12H,2,10H2,1H3,(H2,19,21,22)
• InChIKey: KUONRVHVSVIJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282114
• PubChem CID: 71692170

理论计算性质

• Acid pKa: 6.8040504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6928439
• LogD (pH = 7.4): 1.0222986
• Log P: 1.7138594
• 摩尔折射率: 89.0252 cm^3
• 极化性: 33.228706 Å^3
• 极化表面积: 88.77 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