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

• ChemBase编号: 218333
• 分子式: C22H17NO6
• 平均质量: 391.37348
• 单一同位素质量: 391.10558727
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCc1occc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccco1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C22H17NO6/c24-17-9-16(28-13-21(26)23-12-15-7-4-8-27-15)10-20-22(17)18(25)11-19(29-20)14-5-2-1-3-6-14/h1-11,24H,12-13H2,(H,23,26)
• InChIKey: AVRIBEBFWWXLIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274243
• PubChem CID: 16408304

理论计算性质

• Acid pKa: 8.548552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8352
• LogD (pH = 7.4): 2.8060327
• Log P: 2.835585
• 摩尔折射率: 105.2223 cm^3
• 极化性: 39.77058 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6
• 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