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

• ChemBase编号: 225009
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(C(=O)N)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)C(=O)N)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H26N2O6/c1-13(5-11-19(27)26-16-8-6-15(7-9-16)23(25)29)4-10-17-21(28)20-18(12-32-24(20)30)14(2)22(17)31-3/h4,6-9,28H,5,10-12H2,1-3H3,(H2,25,29)(H,26,27)/b13-4+
• InChIKey: QEJZCZPTFFAACV-YIXHJXPBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280919
• PubChem CID: 52905569

理论计算性质

• Acid pKa: 9.758702
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8125157
• LogD (pH = 7.4): 3.8106577
• Log P: 3.8125396
• 摩尔折射率: 122.5891 cm^3
• 极化性: 45.209656 Å^3
• 极化表面积: 127.95 Å^2
• 可自由旋转的化学键: 8
• 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