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

• ChemBase编号: 190751
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1c(CC)cccc1)cc2)C)CC
• Canonical SMILES: CCc1ccccc1NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CC
• InChI: InChI=1S/C22H23NO4/c1-4-15-8-6-7-9-19(15)23-21(24)13-26-16-10-11-18-14(3)17(5-2)22(25)27-20(18)12-16/h6-12H,4-5,13H2,1-3H3,(H,23,24)
• InChIKey: IGOYUGOQNFSUHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246661
• PubChem CID: 1755523

理论计算性质

• Acid pKa: 12.60164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6354775
• LogD (pH = 7.4): 4.6354747
• Log P: 4.6354775
• 摩尔折射率: 105.256 cm^3
• 极化性: 39.97563 Å^3
• 极化表面积: 64.63 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