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

• ChemBase编号: 224600
• 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)Nc1ccc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
• InChI: InChI=1S/C24H27NO6/c1-14(6-12-20(26)25-16-7-9-17(29-3)10-8-16)5-11-18-22(27)21-19(13-31-24(21)28)15(2)23(18)30-4/h5,7-10,27H,6,11-13H2,1-4H3,(H,25,26)/b14-5+
• InChIKey: NIQAQYJKCFYYBX-LHHJGKSTSA-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-(4-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-(4-methoxyphenyl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280510
• PubChem CID: 52905126

理论计算性质

• Acid pKa: 9.758769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8042045
• LogD (pH = 7.4): 4.802346
• Log P: 4.8042283
• 摩尔折射率: 119.9739 cm^3
• 极化性: 44.87386 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