(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(naphthalen-1-yl)hex-4-enamide

• ChemBase编号: 224908
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1c3c(ccc1)cccc3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2cccc3c2cccc3)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C28H29NO5/c1-17(13-15-24(30)29-23-11-7-9-19-8-5-6-10-20(19)23)12-14-21-26(32-3)18(2)22-16-34-28(31)25(22)27(21)33-4/h5-12H,13-16H2,1-4H3,(H,29,30)/b17-12+
• InChIKey: QLMMYTUAJNAIDE-SFQUDFHCSA-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)-4-methyl-N-(naphthalen-1-yl)hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(naphthalen-1-yl)hex-4-enamide

登记号

• PubChem SID: 164280818
• PubChem CID: 52905449

理论计算性质

• 极化性: 51.762596 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 13.445526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.44727
• LogD (pH = 7.4): 5.44727
• Log P: 5.4472704
• 摩尔折射率: 134.4432 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds