3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

• ChemBase编号: 193577
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCN(CC1)C)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C24H28N2O5/c1-15-22(16-5-8-20(29-3)21(13-16)30-4)23(28)17-6-7-19(27)18(24(17)31-15)14-26-11-9-25(2)10-12-26/h5-8,13,27H,9-12,14H2,1-4H3
• InChIKey: ZWFNWOXAYYWPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

登记号

• PubChem SID: 164249487
• PubChem CID: 5820771

理论计算性质

• Acid pKa: 7.4558463
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1958388
• LogD (pH = 7.4): 1.2671167
• Log P: 1.3707877
• 摩尔折射率: 121.0594 cm^3
• 极化性: 46.11921 Å^3
• 极化表面积: 71.47 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