N-(4-acetylphenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 219722
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H19NO5/c1-12-17-9-8-16(26-3)10-19(17)27-21(25)18(12)11-20(24)22-15-6-4-14(5-7-15)13(2)23/h4-10H,11H2,1-3H3,(H,22,24)
• InChIKey: AWXXHCJMAUYMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(4-acetylphenyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164275632
• PubChem CID: 4969881

理论计算性质

• Acid pKa: 10.953109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4369082
• LogD (pH = 7.4): 2.4367883
• Log P: 2.4369097
• 摩尔折射率: 101.5974 cm^3
• 极化性: 38.275295 Å^3
• 极化表面积: 81.7 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