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

• ChemBase编号: 224665
• 分子式: C26H31NO8
• 平均质量: 485.52624
• 单一同位素质量: 485.20496696
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1cc(NC(=O)CC/C(=C/Cc2c(OC)c(C)c3c(c2O)C(=O)OC3)/C)cc(c1OC)OC
• InChI: InChI=1S/C26H31NO8/c1-14(7-9-17-23(29)22-18(13-35-26(22)30)15(2)24(17)33-5)8-10-21(28)27-16-11-19(31-3)25(34-6)20(12-16)32-4/h7,11-12,29H,8-10,13H2,1-6H3,(H,27,28)/b14-7+
• InChIKey: SOQFTAWEOYERIN-VGOFMYFVSA-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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)hex-4-enamide

登记号

• PubChem SID: 164280575
• PubChem CID: 52905186

理论计算性质

• Acid pKa: 9.75874
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.488862
• LogD (pH = 7.4): 4.487004
• Log P: 4.4888854
• 摩尔折射率: 132.9003 cm^3
• 极化性: 49.94972 Å^3
• 极化表面积: 112.55 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