ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

• ChemBase编号: 226262
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc2c(c(c1)OC)OCCO2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1cc(OC)c2c(c1)OCCO2
• InChI: InChI=1S/C23H23NO7/c1-3-29-19(25)12-15(13-10-17(28-2)22-18(11-13)30-8-9-31-22)20-21(26)14-6-4-5-7-16(14)24-23(20)27/h4-7,10-11,15H,3,8-9,12H2,1-2H3,(H2,24,26,27)
• InChIKey: LNNUGZZSZRCTOX-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-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

登记号

• PubChem SID: 164282172
• PubChem CID: 71692220

理论计算性质

• Acid pKa: 6.886369
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0695689
• LogD (pH = 7.4): 1.4593942
• Log P: 2.0870278
• 摩尔折射率: 113.9779 cm^3
• 极化性: 43.205894 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 7
• 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