2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3-methylphenyl)acetamide

• ChemBase编号: 181454
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)Nc1cc(ccc1)C)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H21NO4/c1-4-15-10-17-14(3)9-21(24)26-19(17)11-18(15)25-12-20(23)22-16-7-5-6-13(2)8-16/h5-11H,4,12H2,1-3H3,(H,22,23)
• InChIKey: UQBHSIKWKNFHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3-methylphenyl)acetamide
• IUPAC传统名: 2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]-N-(3-methylphenyl)acetamide

登记号

• PubChem SID: 164237364
• PubChem CID: 1109019

理论计算性质

• Acid pKa: 12.582829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3087797
• LogD (pH = 7.4): 4.308777
• Log P: 4.3087797
• 摩尔折射率: 101.3391 cm^3
• 极化性: 38.057983 Å^3
• 极化表面积: 64.63 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