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

• ChemBase编号: 224990
• 分子式: C26H31NO7
• 平均质量: 469.52684
• 单一同位素质量: 469.21005234
• SMILES: c12c(c(c(c(c1OC)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(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C26H31NO7/c1-15(8-12-22(28)27-20-11-9-17(30-3)13-21(20)31-4)7-10-18-24(32-5)16(2)19-14-34-26(29)23(19)25(18)33-6/h7,9,11,13H,8,10,12,14H2,1-6H3,(H,27,28)/b15-7+
• InChIKey: TZMQNXKDFNEPSC-VIZOYTHASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280900
• PubChem CID: 52905545

理论计算性质

• Acid pKa: 12.796479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.142451
• LogD (pH = 7.4): 4.1424494
• Log P: 4.142451
• 摩尔折射率: 130.9194 cm^3
• 极化性: 49.315685 Å^3
• 极化表面积: 92.32 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