4-(6-bromo-2-oxo-2H-chromen-3-yl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 210441
• 分子式: C25H23BrN2O5
• 平均质量: 511.36452
• 单一同位素质量: 510.07903385
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3CCN(CC3)CC)c(cc2)O)oc(=O)c1
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C25H23BrN2O5/c1-2-27-7-9-28(10-8-27)14-20-21(29)5-4-17-18(13-23(30)33-24(17)20)19-12-15-11-16(26)3-6-22(15)32-25(19)31/h3-6,11-13,29H,2,7-10,14H2,1H3
• InChIKey: RCAZFRAZCTXMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 4-(6-bromo-2-oxochromen-3-yl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one

登记号

• PubChem SID: 164266351
• PubChem CID: 6216845

理论计算性质

• Acid pKa: 8.538435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1811118
• LogD (pH = 7.4): 2.2168221
• Log P: 2.1956544
• 摩尔折射率: 129.6772 cm^3
• 极化性: 49.235493 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 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