7-hydroxy-3-(4-methoxyphenyl)-8-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 227853
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: c1(c(=O)c2c(c(CN3CCN(c4ncccc4)CC3)c(cc2)O)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C26H25N3O4/c1-32-19-7-5-18(6-8-19)22-17-33-26-20(25(22)31)9-10-23(30)21(26)16-28-12-14-29(15-13-28)24-4-2-3-11-27-24/h2-11,17,30H,12-16H2,1H3
• InChIKey: DNUGJHWFBXFAQV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283763
• PubChem CID: 71683529

理论计算性质

• Acid pKa: 5.584636
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.446112
• LogD (pH = 7.4): 2.4355373
• Log P: 2.6769392
• 摩尔折射率: 127.4322 cm^3
• 极化性: 48.224842 Å^3
• 极化表面积: 75.13 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