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

• ChemBase编号: 224515
• 分子式: C27H33NO7
• 平均质量: 483.55342
• 单一同位素质量: 483.2257024
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCc1cc(c(cc1)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1cc(CCNC(=O)CC/C(=C/Cc2c(OC)c(C)c3c(c2O)C(=O)OC3)/C)ccc1OC
• InChI: InChI=1S/C27H33NO7/c1-16(6-9-19-25(30)24-20(15-35-27(24)31)17(2)26(19)34-5)7-11-23(29)28-13-12-18-8-10-21(32-3)22(14-18)33-4/h6,8,10,14,30H,7,9,11-13,15H2,1-5H3,(H,28,29)/b16-6+
• InChIKey: CULOCSXJAVCCCF-OMCISZLKSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280425
• PubChem CID: 52905019

理论计算性质

• Acid pKa: 9.758771
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.642098
• LogD (pH = 7.4): 4.640241
• Log P: 4.6421227
• 摩尔折射率: 134.2463 cm^3
• 极化性: 51.092827 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 11
• 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