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

• ChemBase编号: 208393
• 分子式: C25H23BrN2O6
• 平均质量: 527.36392
• 单一同位素质量: 526.07394847
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3CCN(CC3)CCO)c(cc2)O)oc(=O)c1
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C25H23BrN2O6/c26-16-1-4-22-15(11-16)12-19(25(32)33-22)18-13-23(31)34-24-17(18)2-3-21(30)20(24)14-28-7-5-27(6-8-28)9-10-29/h1-4,11-13,29-30H,5-10,14H2
• InChIKey: VURIFMSHLHWWGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264303
• PubChem CID: 5577937

理论计算性质

• Acid pKa: 6.549171
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27115643
• LogD (pH = 7.4): 1.2416712
• Log P: 1.1931909
• 摩尔折射率: 131.2209 cm^3
• 极化性: 49.903084 Å^3
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 5
• 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