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

• ChemBase编号: 224949
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc(ccc1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2cccc(n2)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-13(9-11-19(26)25-18-7-5-6-14(2)24-18)8-10-16-21(27)20-17(12-30-23(20)28)15(3)22(16)29-4/h5-8,27H,9-12H2,1-4H3,(H,24,25,26)/b13-8+
• InChIKey: AANZJBJRMXQFHE-MDWZMJQESA-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-(6-methylpyridin-2-yl)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-(6-methylpyridin-2-yl)hex-4-enamide

登记号

• PubChem SID: 164280859
• PubChem CID: 52905502

理论计算性质

• Acid pKa: 9.756826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3940496
• LogD (pH = 7.4): 4.467116
• Log P: 4.4700546
• 摩尔折射率: 116.2588 cm^3
• 极化性: 43.22749 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 7
• 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