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

• ChemBase编号: 224898
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(c(c(c(c1OC)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(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H29NO7/c1-15(6-10-22(28)27-12-17-7-9-20-21(11-17)34-14-33-20)5-8-18-24(30-3)16(2)19-13-32-26(29)23(19)25(18)31-4/h5,7,9,11H,6,8,10,12-14H2,1-4H3,(H,27,28)/b15-5+
• InChIKey: ODLUKCMJEAXMGF-PJQLUOCWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280808
• PubChem CID: 52905438

理论计算性质

• Acid pKa: 14.48876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.787931
• LogD (pH = 7.4): 3.7879314
• Log P: 3.7879314
• 摩尔折射率: 126.8141 cm^3
• 极化性: 48.600727 Å^3
• 极化表面积: 92.32 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