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

• ChemBase编号: 213784
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3O)O)ccc1OC
• InChI: InChI=1S/C21H21NO7/c1-11-13-5-6-15(23)19(25)20(13)29-21(26)14(11)9-18(24)22-10-12-4-7-16(27-2)17(8-12)28-3/h4-8,23,25H,9-10H2,1-3H3,(H,22,24)
• InChIKey: VYTACCOOIPASHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269694
• PubChem CID: 6221831

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4699287
• LogD (pH = 7.4): 2.3700767
• Log P: 2.471365
• 摩尔折射率: 104.6738 cm^3
• 极化性: 40.171936 Å^3
• 极化表面积: 114.32 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