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

• ChemBase编号: 224587
• 分子式: C24H28N2O7S
• 平均质量: 488.55332
• 单一同位素质量: 488.16172225
• SMILES: c1(sc(nc1C)NC(=O)CC/C(=C/Cc1c(c2c(c(c1OC)C)COC2=O)O)/C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C24H28N2O7S/c1-6-32-23(30)21-14(4)25-24(34-21)26-17(27)10-8-12(2)7-9-15-19(28)18-16(11-33-22(18)29)13(3)20(15)31-5/h7,28H,6,8-11H2,1-5H3,(H,25,26,27)/b12-7+
• InChIKey: DHRYLHDXBONRQV-KPKJPENVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280497
• PubChem CID: 52905117

理论计算性质

• Acid pKa: 9.702174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.92901
• LogD (pH = 7.4): 4.9269037
• Log P: 4.9290366
• 摩尔折射率: 129.3419 cm^3
• 极化性: 48.293037 Å^3
• 极化表面积: 124.05 Å^2
• 可自由旋转的化学键: 10
• 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