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

• ChemBase编号: 225001
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cnc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cn1)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C24H28N2O6/c1-14(7-10-19(27)26-16-8-11-20(29-3)25-12-16)6-9-17-22(30-4)15(2)18-13-32-24(28)21(18)23(17)31-5/h6,8,11-12H,7,9-10,13H2,1-5H3,(H,26,27)/b14-6+
• InChIKey: BQUODWSMGIKOIH-MKMNVTDBSA-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-(6-methoxypyridin-3-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(6-methoxypyridin-3-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280911
• PubChem CID: 52905557

理论计算性质

• Acid pKa: 13.097281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6767552
• LogD (pH = 7.4): 3.6769044
• Log P: 3.6769073
• 摩尔折射率: 122.6128 cm^3
• 极化性: 45.90796 Å^3
• 极化表面积: 95.98 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