ethyl 4-[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 205712
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C23H24N2O5/c1-2-29-23(28)25-10-8-24(9-11-25)15-17-12-22(27)30-21-14-18(20(26)13-19(17)21)16-6-4-3-5-7-16/h3-7,12-14,26H,2,8-11,15H2,1H3
• InChIKey: ARXJJTDXXSSQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164261622
• PubChem CID: 5152920

理论计算性质

• Acid pKa: 9.073695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4759214
• LogD (pH = 7.4): 2.8863225
• Log P: 2.9045026
• 摩尔折射率: 113.1427 cm^3
• 极化性: 44.675747 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 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