(4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224933
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1cc3c(OCO3)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2ccc3c(c2)OCO3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H27NO7/c1-14(5-9-21(27)26-11-16-6-8-19-20(10-16)33-13-32-19)4-7-17-23(28)22-18(12-31-25(22)29)15(2)24(17)30-3/h4,6,8,10,28H,5,7,9,11-13H2,1-3H3,(H,26,27)/b14-4+
• InChIKey: BYXTWTBKTOOIJU-LNKIKWGQSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280843
• PubChem CID: 52905486

理论计算性质

• Acid pKa: 9.758768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.292013
• LogD (pH = 7.4): 4.290156
• Log P: 4.2920375
• 摩尔折射率: 122.3318 cm^3
• 极化性: 46.695686 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 8
• 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