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

• ChemBase编号: 224984
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ncccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccccn2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H26N2O5/c1-14(9-11-19(26)25-18-7-5-6-12-24-18)8-10-16-21(28-3)15(2)17-13-30-23(27)20(17)22(16)29-4/h5-8,12H,9-11,13H2,1-4H3,(H,24,25,26)/b14-8+
• InChIKey: QWLSDDQVVPUMEM-RIYZIHGNSA-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)-4-methyl-N-(pyridin-2-yl)hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(pyridin-2-yl)hex-4-enamide

登记号

• PubChem SID: 164280894
• PubChem CID: 52905540

理论计算性质

• Acid pKa: 12.098529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.820126
• LogD (pH = 7.4): 3.8343847
• Log P: 3.8345785
• 摩尔折射率: 116.1496 cm^3
• 极化性: 43.37298 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 8
• 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