N-[(3,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 212973
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3C)O)ccc1OC
• InChI: InChI=1S/C22H23NO6/c1-12-15-6-7-17(24)13(2)21(15)29-22(26)16(12)10-20(25)23-11-14-5-8-18(27-3)19(9-14)28-4/h5-9,24H,10-11H2,1-4H3,(H,23,25)
• InChIKey: QKAPBMOWKAEZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164268883
• PubChem CID: 6236011

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.637516
• LogD (pH = 7.4): 2.5765796
• Log P: 2.6383517
• 摩尔折射率: 107.7341 cm^3
• 极化性: 41.29449 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