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

• ChemBase编号: 224681
• 分子式: C27H33NO6
• 平均质量: 467.55402
• 单一同位素质量: 467.23078778
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCCc1ccc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C27H33NO6/c1-17(7-13-23(29)28-15-14-19-8-10-20(31-3)11-9-19)6-12-21-25(32-4)18(2)22-16-34-27(30)24(22)26(21)33-5/h6,8-11H,7,12-16H2,1-5H3,(H,28,29)/b17-6+
• InChIKey: MEJOQRIWEBZIGC-UBKPWBPPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280591
• PubChem CID: 52905196

理论计算性质

• Acid pKa: 14.775707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2956867
• LogD (pH = 7.4): 4.295688
• Log P: 4.295688
• 摩尔折射率: 132.2654 cm^3
• 极化性: 50.47065 Å^3
• 极化表面积: 83.09 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