2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 214097
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCCc1ccccc1
• InChI: InChI=1S/C20H19NO5/c1-12-14-7-8-16(22)18(24)19(14)26-20(25)15(12)11-17(23)21-10-9-13-5-3-2-4-6-13/h2-8,22,24H,9-11H2,1H3,(H,21,23)
• InChIKey: MPZMTYRIBGIUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide

登记号

• PubChem SID: 164270007
• PubChem CID: 6221894

理论计算性质

• Acid pKa: 7.9767675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0739324
• LogD (pH = 7.4): 2.9740803
• Log P: 3.0753686
• 摩尔折射率: 96.5024 cm^3
• 极化性: 36.93224 Å^3
• 极化表面积: 95.86 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