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

• ChemBase编号: 213717
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(c1ccccc1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NC(c1ccccc1)C
• InChI: InChI=1S/C21H21NO4/c1-12-9-17(23)20-13(2)16(21(25)26-18(20)10-12)11-19(24)22-14(3)15-7-5-4-6-8-15/h4-10,14,23H,11H2,1-3H3,(H,22,24)
• InChIKey: JMHDSFFJUOIPOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269627
• PubChem CID: 6221820

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3673031
• LogD (pH = 7.4): 3.1820567
• Log P: 3.3702693
• 摩尔折射率: 99.2265 cm^3
• 极化性: 38.074383 Å^3
• 极化表面积: 75.63 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