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

• ChemBase编号: 224930
• 分子式: C26H30N2O6
• 平均质量: 466.5262
• 单一同位素质量: 466.21038669
• SMILES: c12c(c(c(c(c1OC)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(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H30N2O6/c1-15(7-13-22(30)28-19-10-8-18(9-11-19)27-17(3)29)6-12-20-24(32-4)16(2)21-14-34-26(31)23(21)25(20)33-5/h6,8-11H,7,12-14H2,1-5H3,(H,27,29)(H,28,30)/b15-6+
• InChIKey: YCYZUBCXMFLLKT-GIDUJCDVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280840
• PubChem CID: 52905483

理论计算性质

• Acid pKa: 14.065093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6955037
• LogD (pH = 7.4): 3.6955037
• Log P: 3.6955037
• 摩尔折射率: 132.856 cm^3
• 极化性: 49.152954 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 9
• 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