(4E)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224942
• 分子式: C23H26N2O5S
• 平均质量: 442.52794
• 单一同位素质量: 442.15624294
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c(s1)CCC3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2sc3c(n2)CCC3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5S/c1-12(8-10-18(26)25-23-24-16-5-4-6-17(16)31-23)7-9-14-20(27)19-15(11-30-22(19)28)13(2)21(14)29-3/h7,27H,4-6,8-11H2,1-3H3,(H,24,25,26)/b12-7+
• InChIKey: ISRSPIVLHGFZSN-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280852
• PubChem CID: 52905495

理论计算性质

• Acid pKa: 9.725938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.3189554
• LogD (pH = 7.4): 5.3169594
• Log P: 5.318983
• 摩尔折射率: 120.5879 cm^3
• 极化性: 44.821934 Å^3
• 极化表面积: 97.75 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