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

• ChemBase编号: 224708
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccccc2OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H27NO6/c1-14(10-12-20(26)25-18-7-5-6-8-19(18)29-3)9-11-16-22(27)21-17(13-31-24(21)28)15(2)23(16)30-4/h5-9,27H,10-13H2,1-4H3,(H,25,26)/b14-9+
• InChIKey: HGBVZUBPOLBUES-NTEUORMPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280618
• PubChem CID: 52905225

理论计算性质

• Acid pKa: 9.757956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8042045
• LogD (pH = 7.4): 4.802343
• Log P: 4.8042283
• 摩尔折射率: 119.9739 cm^3
• 极化性: 44.875862 Å^3
• 极化表面积: 94.09 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