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

• ChemBase编号: 224936
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12c(c(c(c(c1O)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(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H26N2O5/c1-14(5-9-21(28)27-17-6-8-20-16(12-17)10-11-26-20)4-7-18-23(29)22-19(13-32-25(22)30)15(2)24(18)31-3/h4,6,8,10-12,26,29H,5,7,9,13H2,1-3H3,(H,27,28)/b14-4+
• InChIKey: LMQJCZHJPUYCCT-LNKIKWGQSA-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-(1H-indol-5-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(1H-indol-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280846
• PubChem CID: 52905489

理论计算性质

• Acid pKa: 9.758744
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.0606375
• LogD (pH = 7.4): 5.0587797
• Log P: 5.0606613
• 摩尔折射率: 124.5972 cm^3
• 极化性: 47.53821 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds