2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide

• ChemBase编号: 214398
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(c1ccccc1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H19NO5/c1-11-15(10-18(24)21-12(2)13-6-4-3-5-7-13)20(25)26-17-9-14(22)8-16(23)19(11)17/h3-9,12,22-23H,10H2,1-2H3,(H,21,24)
• InChIKey: AAKLBYADUMCVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1-phenylethyl)acetamide

登记号

• PubChem SID: 164270308
• PubChem CID: 6221957

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.547867
• LogD (pH = 7.4): 2.24514
• Log P: 2.5532825
• 摩尔折射率: 96.1662 cm^3
• 极化性: 36.928196 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 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