ethyl 7-hydroxy-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-yl)methyl]-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193582
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c1(c(c(=O)c2c(o1)c(CN1CCN(CC1)C)c(cc2)O)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCN(CC3)C)c(O)ccc2c(=O)c1c1ccc(cc1)OC
• InChI: InChI=1S/C25H28N2O6/c1-4-32-25(30)24-21(16-5-7-17(31-3)8-6-16)22(29)18-9-10-20(28)19(23(18)33-24)15-27-13-11-26(2)12-14-27/h5-10,28H,4,11-15H2,1-3H3
• InChIKey: UPYYDKCLUGHWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-hydroxy-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-yl)methyl]-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 7-hydroxy-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164249492
• PubChem CID: 5938067

理论计算性质

• LogD (pH = 5.5): 1.527256
• LogD (pH = 7.4): 1.5801487
• Log P: 1.6912371
• 摩尔折射率: 125.6001 cm^3
• 极化性: 48.056225 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.4587736
• 质子受体: 7
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds