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

• ChemBase编号: 217077
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1ccc(cc1)C)(C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO5/c1-13-4-6-14(7-5-13)11-22-19(25)12-26-15-8-16(23)20-17(24)10-21(2,3)27-18(20)9-15/h4-9,23H,10-12H2,1-3H3,(H,22,25)
• InChIKey: WSXBUOKXKZMYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272987
• PubChem CID: 8016513

理论计算性质

• Acid pKa: 9.876361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3300722
• LogD (pH = 7.4): 3.328654
• Log P: 3.3300903
• 摩尔折射率: 101.0227 cm^3
• 极化性: 38.92164 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 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