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

• ChemBase编号: 224579
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1cnccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2cccnc2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H28N2O5/c1-15(8-10-20(27)26-13-17-6-5-11-25-12-17)7-9-18-22(29-3)16(2)19-14-31-24(28)21(19)23(18)30-4/h5-7,11-12H,8-10,13-14H2,1-4H3,(H,26,27)/b15-7+
• InChIKey: KSZXOCVCTKDSAB-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)-4-methyl-N-(pyridin-3-ylmethyl)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-3-ylmethyl)hex-4-enamide

登记号

• PubChem SID: 164280489
• PubChem CID: 52905112

理论计算性质

• Acid pKa: 14.536054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.874486
• LogD (pH = 7.4): 2.9460118
• Log P: 2.9470255
• 摩尔折射率: 118.8903 cm^3
• 极化性: 45.215485 Å^3
• 极化表面积: 86.75 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