N-(2-hydroxy-2-phenylethyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 211485
• 分子式: C26H23NO5
• 平均质量: 429.46452
• 单一同位素质量: 429.15762284
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H23NO5/c1-17-23(31-16-24(29)27-15-22(28)19-10-6-3-7-11-19)13-12-20-21(14-25(30)32-26(17)20)18-8-4-2-5-9-18/h2-14,22,28H,15-16H2,1H3,(H,27,29)
• InChIKey: ZQRCQEQCXIFPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164267395
• PubChem CID: 4838441

理论计算性质

• Acid pKa: 13.476173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5611632
• LogD (pH = 7.4): 3.561163
• Log P: 3.5611632
• 摩尔折射率: 129.9843 cm^3
• 极化性: 46.50734 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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