2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase编号: 211117
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)CCc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-14(8-9-16-6-4-3-5-7-16)23-21(25)13-19-15(2)18-11-10-17(24)12-20(18)27-22(19)26/h3-7,10-12,14,24H,8-9,13H2,1-2H3,(H,23,25)
• InChIKey: UGCDAJDFTHASRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164267027
• PubChem CID: 6217029

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5877492
• LogD (pH = 7.4): 3.4360023
• Log P: 3.5900776
• 摩尔折射率: 103.5413 cm^3
• 极化性: 39.992954 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 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