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

• ChemBase编号: 216528
• 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(cc(c1)OC)OC)(C)C
• Canonical SMILES: COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(CC3=O)(C)C)cc(c1)OC
• InChI: InChI=1S/C21H23NO7/c1-21(2)10-17(24)20-16(23)8-15(9-18(20)29-21)28-11-19(25)22-12-5-13(26-3)7-14(6-12)27-4/h5-9,23H,10-11H2,1-4H3,(H,22,25)
• InChIKey: FBZHLBKQISORMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272438
• PubChem CID: 8016168

理论计算性质

• Acid pKa: 9.874502
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7944033
• LogD (pH = 7.4): 2.7929795
• Log P: 2.7944217
• 摩尔折射率: 105.8537 cm^3
• 极化性: 40.395622 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