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

• ChemBase编号: 212012
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCc1ccccc1
• InChI: InChI=1S/C21H21NO4/c1-13-16-8-9-18(23)14(2)20(16)26-21(25)17(13)12-19(24)22-11-10-15-6-4-3-5-7-15/h3-9,23H,10-12H2,1-2H3,(H,22,24)
• InChIKey: SZIMHZIMNVRNMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267922
• PubChem CID: 6217404

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2415197
• LogD (pH = 7.4): 3.1805835
• Log P: 3.2423553
• 摩尔折射率: 99.5627 cm^3
• 极化性: 38.076763 Å^3
• 极化表面积: 75.63 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