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

• ChemBase编号: 224992
• 分子式: C25H29NO7
• 平均质量: 455.50026
• 单一同位素质量: 455.19440227
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1c(cc(cc1)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
• InChI: InChI=1S/C25H29NO7/c1-14(7-11-21(27)26-19-10-8-16(30-3)12-20(19)31-4)6-9-17-23(28)22-18(13-33-25(22)29)15(2)24(17)32-5/h6,8,10,12,28H,7,9,11,13H2,1-5H3,(H,26,27)/b14-6+
• InChIKey: CXIQOSSJKXAUPO-MKMNVTDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280902
• PubChem CID: 52905549

理论计算性质

• Acid pKa: 9.758377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.646533
• LogD (pH = 7.4): 4.6446733
• Log P: 4.646557
• 摩尔折射率: 126.4371 cm^3
• 极化性: 47.409508 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 9
• 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