5,7-dihydroxy-6,8-bis[(4-methylpiperazin-1-yl)methyl]-2-phenyl-4H-chromen-4-one

• ChemBase编号: 190840
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c12c(c(c(c(c1O)CN1CCN(CC1)C)O)CN1CCN(CC1)C)oc(cc2=O)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)c(CN2CCN(CC2)C)c(c2c1oc(cc2=O)c1ccccc1)O
• InChI: InChI=1S/C27H34N4O4/c1-28-8-12-30(13-9-28)17-20-25(33)21(18-31-14-10-29(2)11-15-31)27-24(26(20)34)22(32)16-23(35-27)19-6-4-3-5-7-19/h3-7,16,33-34H,8-15,17-18H2,1-2H3
• InChIKey: UBKFCDNRXWOUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-6,8-bis[(4-methylpiperazin-1-yl)methyl]-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-6,8-bis[(4-methylpiperazin-1-yl)methyl]-2-phenylchromen-4-one

登记号

• PubChem SID: 164246750
• PubChem CID: 2919667

理论计算性质

• Acid pKa: 4.59519
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.48708552
• LogD (pH = 7.4): 0.9681803
• Log P: 0.8252202
• 摩尔折射率: 140.1186 cm^3
• 极化性: 53.21713 Å^3
• 极化表面积: 79.72 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