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

• ChemBase编号: 224481
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccccc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H25NO5/c1-14(10-12-19(25)24-16-7-5-4-6-8-16)9-11-17-21(26)20-18(13-29-23(20)27)15(2)22(17)28-3/h4-9,26H,10-13H2,1-3H3,(H,24,25)/b14-9+
• InChIKey: YMLYXZUQWPOCAL-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)-4-methyl-N-phenylhex-4-enamide
• IUPAC传统名: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-phenylhex-4-enamide

登记号

• PubChem SID: 164280391
• PubChem CID: 52904996

理论计算性质

• Acid pKa: 9.758757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9618754
• LogD (pH = 7.4): 4.9600177
• Log P: 4.9618993
• 摩尔折射率: 113.5107 cm^3
• 极化性: 42.345314 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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