(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[4-(trifluoromethoxy)phenyl]hex-4-enamide

• ChemBase编号: 224806
• 分子式: C24H24F3NO6
• 平均质量: 479.4456696
• 单一同位素质量: 479.15557215
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(OC(F)(F)F)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)OC(F)(F)F)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H24F3NO6/c1-13(5-11-19(29)28-15-6-8-16(9-7-15)34-24(25,26)27)4-10-17-21(30)20-18(12-33-23(20)31)14(2)22(17)32-3/h4,6-9,30H,5,10-12H2,1-3H3,(H,28,29)/b13-4+
• InChIKey: DMLAGDCXJAOFCX-YIXHJXPBSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[4-(trifluoromethoxy)phenyl]hex-4-enamide
• IUPAC传统名: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-(trifluoromethoxy)phenyl]hex-4-enamide

登记号

• PubChem SID: 164280716
• PubChem CID: 52905333

理论计算性质

• Acid pKa: 9.758765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.3929873
• LogD (pH = 7.4): 6.391129
• Log P: 6.393011
• 摩尔折射率: 116.581 cm^3
• 极化性: 44.206154 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds