2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide

• ChemBase编号: 219831
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO6/c1-13-15-8-7-14(23)11-19(15)28-21(25)16(13)12-20(24)22-9-10-27-18-6-4-3-5-17(18)26-2/h3-8,11,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: OYRIFRXBGIWUOA-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-[2-(2-methoxyphenoxy)ethyl]acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide

登记号

• PubChem SID: 164275741
• PubChem CID: 17571716

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1998498
• LogD (pH = 7.4): 2.0481026
• Log P: 2.202178
• 摩尔折射率: 102.1693 cm^3
• 极化性: 39.53652 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7
• 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