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

• ChemBase编号: 224748
• 分子式: C24H26ClNO6
• 平均质量: 459.91934
• 单一同位素质量: 459.14486524
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cc(c(cc1)OC)Cl)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
• InChI: InChI=1S/C24H26ClNO6/c1-13(6-10-20(27)26-15-7-9-19(30-3)18(25)11-15)5-8-16-22(28)21-17(12-32-24(21)29)14(2)23(16)31-4/h5,7,9,11,28H,6,8,10,12H2,1-4H3,(H,26,27)/b13-5+
• InChIKey: ISZRLZAFPJAWIA-WLRTZDKTSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280658
• PubChem CID: 52905270

理论计算性质

• Acid pKa: 9.758763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.408249
• LogD (pH = 7.4): 5.406391
• Log P: 5.4082727
• 摩尔折射率: 124.7787 cm^3
• 极化性: 46.79414 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 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