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

• ChemBase编号: 224903
• 分子式: C23H22F3NO5
• 平均质量: 449.4196896
• 单一同位素质量: 449.14500747
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cc(c(c(c1)F)F)F)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2cc(F)c(c(c2)F)F)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H22F3NO5/c1-11(5-7-18(28)27-13-8-16(24)20(26)17(25)9-13)4-6-14-21(29)19-15(10-32-23(19)30)12(2)22(14)31-3/h4,8-9,29H,5-7,10H2,1-3H3,(H,27,28)/b11-4+
• InChIKey: YTTHJUWDOFBRNO-NYYWCZLTSA-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-(3,4,5-trifluorophenyl)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-(3,4,5-trifluorophenyl)hex-4-enamide

登记号

• PubChem SID: 164280813
• PubChem CID: 52905443

理论计算性质

• Acid pKa: 9.758681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.3899813
• LogD (pH = 7.4): 5.388123
• Log P: 5.390005
• 摩尔折射率: 114.1599 cm^3
• 极化性: 41.53995 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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