7-hydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 218542
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H24N2O5/c1-15-19-8-5-17(26)13-21(19)30-23(28)20(15)14-22(27)25-11-9-24(10-12-25)16-3-6-18(29-2)7-4-16/h3-8,13,26H,9-12,14H2,1-2H3
• InChIKey: KEIFSKZJSOEXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

登记号

• PubChem SID: 164274452
• PubChem CID: 16408500

理论计算性质

• Acid pKa: 7.7668705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.504503
• LogD (pH = 7.4): 2.3658054
• Log P: 2.5200443
• 摩尔折射率: 113.0624 cm^3
• 极化性: 42.938393 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 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