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

• ChemBase编号: 189485
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(c(=O)c2c(c(CN3CCN(CC3)CC)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1occ(c2=O)c1ccccc1OC
• InChI: InChI=1S/C23H26N2O4/c1-3-24-10-12-25(13-11-24)14-18-20(26)9-8-17-22(27)19(15-29-23(17)18)16-6-4-5-7-21(16)28-2/h4-9,15,26H,3,10-14H2,1-2H3
• InChIKey: HNJGSVLTNYDANM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245395
• PubChem CID: 5439007

理论计算性质

• Acid pKa: 5.547977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.447881
• LogD (pH = 7.4): 1.6040101
• Log P: 1.683926
• 摩尔折射率: 113.5257 cm^3
• 极化性: 43.60098 Å^3
• 极化表面积: 62.24 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