N-(2,5-dimethoxyphenyl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase编号: 216228
• 分子式: C21H23NO7
• 平均质量: 401.40982
• 单一同位素质量: 401.14745208
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc(ccc1OC)OC)(C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)OC
• InChI: InChI=1S/C21H23NO7/c1-21(2)10-16(24)20-15(23)8-13(9-18(20)29-21)28-11-19(25)22-14-7-12(26-3)5-6-17(14)27-4/h5-9,23H,10-11H2,1-4H3,(H,22,25)
• InChIKey: KAHHOXLFXCIORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

登记号

• PubChem SID: 164272138
• PubChem CID: 8015928

理论计算性质

• Acid pKa: 9.864048
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.794403
• LogD (pH = 7.4): 2.7929459
• Log P: 2.7944217
• 摩尔折射率: 105.8537 cm^3
• 极化性: 40.395966 Å^3
• 极化表面积: 103.32 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