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

• ChemBase编号: 224776
• 分子式: C20H22N2O5S
• 平均质量: 402.46408
• 单一同位素质量: 402.12494281
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nccs1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nccs2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C20H22N2O5S/c1-11(5-7-15(23)22-20-21-8-9-28-20)4-6-13-17(24)16-14(10-27-19(16)25)12(2)18(13)26-3/h4,8-9,24H,5-7,10H2,1-3H3,(H,21,22,23)/b11-4+
• InChIKey: JGPADURPJLEMAK-NYYWCZLTSA-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-(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-(1,3-thiazol-2-yl)hex-4-enamide

登记号

• PubChem SID: 164280686
• PubChem CID: 52905302

理论计算性质

• Acid pKa: 9.719212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.304915
• LogD (pH = 7.4): 4.3028884
• Log P: 4.304942
• 摩尔折射率: 108.1924 cm^3
• 极化性: 40.200783 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds