N-[(3,4-dimethoxyphenyl)methyl]-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 214017
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)c(O)cc(c3)C)ccc1OC
• InChI: InChI=1S/C22H23NO6/c1-12-7-16(24)21-13(2)15(22(26)29-19(21)8-12)10-20(25)23-11-14-5-6-17(27-3)18(9-14)28-4/h5-9,24H,10-11H2,1-4H3,(H,23,25)
• InChIKey: FOKNXBHVHKOZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269927
• PubChem CID: 6221880

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6353858
• LogD (pH = 7.4): 2.450139
• Log P: 2.6383517
• 摩尔折射率: 107.7341 cm^3
• 极化性: 41.294567 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