N-(4-bromophenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 203202
• 分子式: C23H16BrNO5
• 平均质量: 466.28084
• 单一同位素质量: 465.02118462
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1ccc(Br)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H16BrNO5/c24-15-6-8-16(9-7-15)25-22(28)13-29-17-10-18(26)23-19(27)12-20(30-21(23)11-17)14-4-2-1-3-5-14/h1-12,26H,13H2,(H,25,28)
• InChIKey: WHMLTTKUXSPHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-bromophenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(4-bromophenyl)-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164259112
• PubChem CID: 5574476

理论计算性质

• Acid pKa: 8.548664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8368015
• LogD (pH = 7.4): 4.8076406
• Log P: 4.8371863
• 摩尔折射率: 117.4 cm^3
• 极化性: 43.800156 Å^3
• 极化表面积: 84.86 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