5-hydroxy-7-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-2-phenyl-4H-chromen-4-one

• ChemBase编号: 218600
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1CCN(CC1)CCO)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H24N2O6/c26-11-10-24-6-8-25(9-7-24)22(29)15-30-17-12-18(27)23-19(28)14-20(31-21(23)13-17)16-4-2-1-3-5-16/h1-5,12-14,26-27H,6-11,15H2
• InChIKey: ASQYOZUMZFSDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-7-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-2-phenylchromen-4-one

登记号

• PubChem SID: 164274510
• PubChem CID: 16408554

理论计算性质

• Acid pKa: 8.555336
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.17394435
• LogD (pH = 7.4): 1.3172895
• Log P: 1.3017844
• 摩尔折射率: 115.4579 cm^3
• 极化性: 43.936832 Å^3
• 极化表面积: 99.54 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: Rare Derivatives of Natural Compounds