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

• ChemBase编号: 213133
• 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)CC)c(ccc2c1)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H28N2O5/c1-4-25-9-11-26(12-10-25)15-20-21(27)7-5-16-13-19(24(28)31-23(16)20)18-14-17(29-2)6-8-22(18)30-3/h5-8,13-14,27H,4,9-12,15H2,1-3H3
• InChIKey: WFNXXCNANCHJHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269043
• PubChem CID: 6236073

理论计算性质

• Acid pKa: 8.579046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5450341
• LogD (pH = 7.4): 1.6858228
• Log P: 1.6858271
• 摩尔折射率: 120.2494 cm^3
• 极化性: 46.207592 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6
• 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