3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-6,8-bis[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

• ChemBase编号: 197978
• 分子式: C30H40N4O6
• 平均质量: 552.6618
• 单一同位素质量: 552.29478502
• SMILES: c12c(c(c(c(c2O)CN2CCN(CC2)C)O)CN2CCN(CC2)C)oc(c(c1=O)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)c(O)c(c(c2CN1CCN(CC1)C)O)CN1CCN(CC1)C
• InChI: InChI=1S/C30H40N4O6/c1-19-25(20-6-7-23(38-4)24(16-20)39-5)29(37)26-28(36)21(17-33-12-8-31(2)9-13-33)27(35)22(30(26)40-19)18-34-14-10-32(3)11-15-34/h6-7,16,35-36H,8-15,17-18H2,1-5H3
• InChIKey: CXJMCFAYCWXUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-6,8-bis[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-6,8-bis[(4-methylpiperazin-1-yl)methyl]chromen-4-one

登记号

• PubChem SID: 164253888
• PubChem CID: 5135749

理论计算性质

• Acid pKa: 4.5586286
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -0.22206835
• LogD (pH = 7.4): 1.2223802
• Log P: 1.0831186
• 摩尔折射率: 157.6331 cm^3
• 极化性: 60.1001 Å^3
• 极化表面积: 98.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds