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

• ChemBase编号: 212684
• 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)O)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3)O)ccc1OC
• InChI: InChI=1S/C21H21NO6/c1-12-15-6-5-14(23)9-18(15)28-21(25)16(12)10-20(24)22-11-13-4-7-17(26-2)19(8-13)27-3/h4-9,23H,10-11H2,1-3H3,(H,22,24)
• InChIKey: CUKRMWSGYRKMBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268594
• PubChem CID: 6235900

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.122602
• LogD (pH = 7.4): 1.9708549
• Log P: 2.1249304
• 摩尔折射率: 102.6929 cm^3
• 极化性: 39.531956 Å^3
• 极化表面积: 94.09 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