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

• ChemBase编号: 193735
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C23H26N2O4/c1-15-21(16-4-6-17(28-3)7-5-16)22(27)18-8-9-20(26)19(23(18)29-15)14-25-12-10-24(2)11-13-25/h4-9,26H,10-14H2,1-3H3
• InChIKey: GHIYDMZSABPASM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249645
• PubChem CID: 5308533

理论计算性质

• Acid pKa: 7.455886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3533938
• LogD (pH = 7.4): 1.4248619
• Log P: 1.5284415
• 摩尔折射率: 114.5962 cm^3
• 极化性: 43.59816 Å^3
• 极化表面积: 62.24 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