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

• ChemBase编号: 213337
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)C)c(ccc2c1C)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)ccc(c2CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C24H28N2O5/c1-15-17-6-7-20(27)19(14-26-11-9-25(2)10-12-26)23(17)31-24(28)22(15)18-13-16(29-3)5-8-21(18)30-4/h5-8,13,27H,9-12,14H2,1-4H3
• InChIKey: CBSUXYKSJKVIOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269247
• PubChem CID: 6236127

理论计算性质

• Acid pKa: 6.692182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60146487
• LogD (pH = 7.4): 1.6857107
• Log P: 1.6504256
• 摩尔折射率: 119.7828 cm^3
• 极化性: 46.206535 Å^3
• 极化表面积: 71.47 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