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

• ChemBase编号: 224912
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cc3c([nH]cc3)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc3c(c2)cc[nH]3)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-7-9-21-17(13-18)11-12-27-21)5-8-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7,9,11-13,27H,6,8,10,14H2,1-4H3,(H,28,29)/b15-5+
• InChIKey: JIMJQPUHYBANGD-PJQLUOCWSA-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-(1H-indol-5-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(1H-indol-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280822
• PubChem CID: 52905453

理论计算性质

• Acid pKa: 13.910163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5565553
• LogD (pH = 7.4): 4.5565553
• Log P: 4.5565553
• 摩尔折射率: 129.0795 cm^3
• 极化性: 49.45218 Å^3
• 极化表面积: 89.65 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