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

• ChemBase编号: 213860
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)c(O)cc(c3)O)ccc1OC
• InChI: InChI=1S/C21H21NO7/c1-11-14(21(26)29-18-8-13(23)7-15(24)20(11)18)9-19(25)22-10-12-4-5-16(27-2)17(6-12)28-3/h4-8,23-24H,9-10H2,1-3H3,(H,22,25)
• InChIKey: VEPZVBXJVNCRAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269770
• PubChem CID: 6221840

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8159496
• LogD (pH = 7.4): 1.5132226
• Log P: 1.821365
• 摩尔折射率: 104.6738 cm^3
• 极化性: 40.170345 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