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

• ChemBase编号: 224947
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ccc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C25H29NO6/c1-15(7-13-21(27)26-17-8-10-18(29-3)11-9-17)6-12-19-23(30-4)16(2)20-14-32-25(28)22(20)24(19)31-5/h6,8-11H,7,12-14H2,1-5H3,(H,26,27)/b15-6+
• InChIKey: PWLWHOJBDMBPPG-GIDUJCDVSA-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-(4-methoxyphenyl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280857
• PubChem CID: 52905500

理论计算性质

• Acid pKa: 14.599463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3001223
• LogD (pH = 7.4): 4.3001223
• Log P: 4.3001223
• 摩尔折射率: 124.4562 cm^3
• 极化性: 46.782207 Å^3
• 极化表面积: 83.09 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