3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 212072
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)C)c(ccc2c1)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(c(c2oc1=O)CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)14-19-20(26)6-4-15-12-18(23(27)30-22(15)19)17-13-16(28-2)5-7-21(17)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3
• InChIKey: GNEXXHHXMDNJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164267982
• PubChem CID: 6217435

理论计算性质

• Acid pKa: 6.7160683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27624643
• LogD (pH = 7.4): 1.3802716
• Log P: 1.3551258
• 摩尔折射率: 115.5008 cm^3
• 极化性: 44.367207 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