2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-methoxyphenyl)acetamide

• ChemBase编号: 193086
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C20H19NO5/c1-12-10-19(23)26-20-13(2)17(9-8-16(12)20)25-11-18(22)21-14-4-6-15(24-3)7-5-14/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: BAFSDUVHPDZGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(4-methoxyphenyl)acetamide
• IUPAC传统名: 2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]-N-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164248996
• PubChem CID: 1792634

理论计算性质

• Acid pKa: 12.709001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1931183
• LogD (pH = 7.4): 3.1931162
• Log P: 3.1931183
• 摩尔折射率: 98.1601 cm^3
• 极化性: 36.98402 Å^3
• 极化表面积: 73.86 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