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

• ChemBase编号: 224901
• 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)c1ccncc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2scc(n2)c2ccncc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H25N3O5S/c1-14(4-6-17-22(30)21-18(12-33-24(21)31)15(2)23(17)32-3)5-7-20(29)28-25-27-19(13-34-25)16-8-10-26-11-9-16/h4,8-11,13,30H,5-7,12H2,1-3H3,(H,27,28,29)/b14-4+
• InChIKey: XBJDRRNSZDVCJF-LNKIKWGQSA-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-4-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-4-yl)-1,3-thiazol-2-yl]hex-4-enamide

登记号

• PubChem SID: 164280811
• PubChem CID: 52905441

理论计算性质

• Acid pKa: 9.717398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.110674
• LogD (pH = 7.4): 5.1181602
• Log P: 5.1203456
• 摩尔折射率: 130.7997 cm^3
• 极化性: 50.193096 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