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

• ChemBase编号: 225766
• 分子式: C25H25N3O5S
• 平均质量: 479.5481
• 单一同位素质量: 479.15149192
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc(cs1)c1cnccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2scc(n2)c2cccnc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H25N3O5S/c1-14(6-8-17-22(30)21-18(12-33-24(21)31)15(2)23(17)32-3)7-9-20(29)28-25-27-19(13-34-25)16-5-4-10-26-11-16/h4-6,10-11,13,30H,7-9,12H2,1-3H3,(H,27,28,29)/b14-6+
• InChIKey: DZFPLJMULWNGBK-MKMNVTDBSA-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-(pyridin-3-yl)-1,3-thiazol-2-yl]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-(pyridin-3-yl)-1,3-thiazol-2-yl]hex-4-enamide

登记号

• PubChem SID: 164281676
• PubChem CID: 71753539

理论计算性质

• Acid pKa: 9.717269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.100586
• LogD (pH = 7.4): 5.118027
• Log P: 5.1203456
• 摩尔折射率: 130.7997 cm^3
• 极化性: 50.196037 Å^3
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 8
• 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