ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase编号: 225853
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc2c(OCCO2)cc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO6/c1-2-27-19(24)12-15(13-7-8-17-18(11-13)29-10-9-28-17)20-21(25)14-5-3-4-6-16(14)23-22(20)26/h3-8,11,15H,2,9-10,12H2,1H3,(H2,23,25,26)
• InChIKey: UMPGTJNBGUPLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC传统名: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

登记号

• PubChem SID: 164281763
• PubChem CID: 71691868

理论计算性质

• Acid pKa: 6.959344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2298949
• LogD (pH = 7.4): 1.6714662
• Log P: 2.244699
• 摩尔折射率: 107.5147 cm^3
• 极化性: 40.66538 Å^3
• 极化表面积: 94.09 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