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

• ChemBase编号: 197713
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H19NO4/c1-12-5-4-6-17(14(12)3)21-19(22)11-24-15-7-8-16-13(2)9-20(23)25-18(16)10-15/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: RAQXXEUQSBZHBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253623
• PubChem CID: 907573

理论计算性质

• Acid pKa: 12.623669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8642108
• LogD (pH = 7.4): 3.8642085
• Log P: 3.8642108
• 摩尔折射率: 96.7381 cm^3
• 极化性: 36.21811 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 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