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

• ChemBase编号: 224733
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ncccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccccn2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H24N2O5/c1-13(8-10-18(25)24-17-6-4-5-11-23-17)7-9-15-20(26)19-16(12-29-22(19)27)14(2)21(15)28-3/h4-7,11,26H,8-10,12H2,1-3H3,(H,23,24,25)/b13-7+
• InChIKey: ZAUFKCLUMXDUQL-NTUHNPAUSA-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-(pyridin-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-(pyridin-2-yl)hex-4-enamide

登记号

• PubChem SID: 164280643
• PubChem CID: 52905256

理论计算性质

• Acid pKa: 9.756794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3242083
• LogD (pH = 7.4): 4.336609
• Log P: 4.3386846
• 摩尔折射率: 111.6673 cm^3
• 极化性: 41.465454 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