(4E)-N-(4-acetamidophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224496
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(NC(=O)C)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)NC(=O)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H28N2O6/c1-14(6-12-21(29)27-18-9-7-17(8-10-18)26-16(3)28)5-11-19-23(30)22-20(13-33-25(22)31)15(2)24(19)32-4/h5,7-10,30H,6,11-13H2,1-4H3,(H,26,28)(H,27,29)/b14-5+
• InChIKey: PCGUMSVSYWZNTA-LHHJGKSTSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(4-acetamidophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-N-(4-acetamidophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280406
• PubChem CID: 52905005

理论计算性质

• Acid pKa: 9.758754
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.199586
• LogD (pH = 7.4): 4.197728
• Log P: 4.1996098
• 摩尔折射率: 128.3737 cm^3
• 极化性: 47.245987 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 8
• 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