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

• ChemBase编号: 224929
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccccc2OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H29NO6/c1-15(10-12-21(27)26-13-17-7-5-6-8-20(17)30-3)9-11-18-23(28)22-19(14-32-25(22)29)16(2)24(18)31-4/h5-9,28H,10-14H2,1-4H3,(H,26,27)/b15-9+
• InChIKey: ZSZOBPJFSPBONE-OQLLNIDSSA-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)methyl]-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)methyl]-4-methylhex-4-enamide

登记号

• PubChem SID: 164280839
• PubChem CID: 52905482

理论计算性质

• Acid pKa: 9.75877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5111084
• LogD (pH = 7.4): 4.509251
• Log P: 4.5111327
• 摩尔折射率: 123.0281 cm^3
• 极化性: 46.720707 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 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