ethyl 2-{2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]-1,3-thiazol-4-yl}acetate

• ChemBase编号: 224557
• 分子式: C24H28N2O7S
• 平均质量: 488.55332
• 单一同位素质量: 488.16172225
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc(CC(=O)OCC)cs1)\C)OC)C)COC2=O
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C24H28N2O7S/c1-5-32-19(28)10-15-12-34-24(25-15)26-18(27)9-7-13(2)6-8-16-21(29)20-17(11-33-23(20)30)14(3)22(16)31-4/h6,12,29H,5,7-11H2,1-4H3,(H,25,26,27)/b13-6+
• InChIKey: DQPGIZBXWJDRSX-AWNIVKPZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280467
• PubChem CID: 52905085

理论计算性质

• Acid pKa: 9.718078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.8312163
• LogD (pH = 7.4): 4.8291836
• Log P: 4.8312426
• 摩尔折射率: 128.6457 cm^3
• 极化性: 48.373566 Å^3
• 极化表面积: 124.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds