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

• ChemBase编号: 219211
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H21NO6/c1-12-15-7-6-14(25-2)10-18(15)28-21(24)16(12)11-20(23)22-13-5-8-17(26-3)19(9-13)27-4/h5-10H,11H2,1-4H3,(H,22,23)
• InChIKey: DADHFMYUASSRJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275121
• PubChem CID: 4976375

理论计算性质

• Acid pKa: 10.956918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.563918
• LogD (pH = 7.4): 2.5637994
• Log P: 2.5639198
• 摩尔折射率: 104.121 cm^3
• 极化性: 39.593346 Å^3
• 极化表面积: 83.09 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