7,8-dihydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H-chromen-2-one dihydrochloride

• ChemBase编号: 204598
• 分子式: C21H24Cl2N2O5
• 平均质量: 455.33166
• 单一同位素质量: 454.10622724
• SMILES: c12c(c(cc(=O)o2)CN2CCN(c3ccc(cc3)OC)CC2)ccc(c1O)O.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2O)O.Cl.Cl
• InChI: InChI=1S/C21H22N2O5.2ClH/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26;;/h2-7,12,24,26H,8-11,13H2,1H3;2*1H
• InChIKey: IGARLPOJKOSFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dihydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H-chromen-2-one dihydrochloride
• IUPAC传统名: 7,8-dihydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}chromen-2-one dihydrochloride

登记号

• PubChem SID: 164260508
• PubChem CID: 24281308

理论计算性质

• Acid pKa: 7.988016
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8784119
• LogD (pH = 7.4): 2.9395304
• Log P: 2.8976333
• 摩尔折射率: 106.3057 cm^3
• 极化性: 40.17886 Å^3
• 极化表面积: 82.47 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

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds