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

• ChemBase编号: 225927
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(C1=Cc2c(OC1)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C23H21NO5/c1-2-28-20(25)12-17(15-11-14-7-3-6-10-19(14)29-13-15)21-22(26)16-8-4-5-9-18(16)24-23(21)27/h3-11,17H,2,12-13H2,1H3,(H2,24,26,27)
• InChIKey: ABIWKHIOTVHBFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281837
• PubChem CID: 71691931

理论计算性质

• Acid pKa: 7.115859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6545973
• LogD (pH = 7.4): 2.2002745
• Log P: 2.6649783
• 摩尔折射率: 111.1345 cm^3
• 极化性: 41.637867 Å^3
• 极化表面积: 84.86 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