4-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]benzamide

• ChemBase编号: 224972
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ccc(C(=O)N)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)C(=O)N)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H28N2O6/c1-14(6-12-20(28)27-17-9-7-16(8-10-17)24(26)29)5-11-18-22(31-3)15(2)19-13-33-25(30)21(19)23(18)32-4/h5,7-10H,6,11-13H2,1-4H3,(H2,26,29)(H,27,28)/b14-5+
• InChIKey: GEKAAJZYPKDSIX-LHHJGKSTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280882
• PubChem CID: 52905527

理论计算性质

• Acid pKa: 13.53628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3084335
• LogD (pH = 7.4): 3.3084335
• Log P: 3.3084338
• 摩尔折射率: 127.0714 cm^3
• 极化性: 47.11498 Å^3
• 极化表面积: 116.95 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