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

• ChemBase编号: 216723
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1ccc(cc1)C(C)C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H25NO5/c1-13(2)14-5-7-15(8-6-14)23-20(26)12-27-16-9-17(24)21-18(25)11-22(3,4)28-19(21)10-16/h5-10,13,24H,11-12H2,1-4H3,(H,23,26)
• InChIKey: JCDWUGIWKGKERD-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-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(4-isopropylphenyl)acetamide

登记号

• PubChem SID: 164272633
• PubChem CID: 8016295

理论计算性质

• Acid pKa: 9.875667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.354755
• LogD (pH = 7.4): 4.353335
• Log P: 4.3547735
• 摩尔折射率: 107.1181 cm^3
• 极化性: 40.74861 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