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

• ChemBase编号: 225011
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1ccc(cc1)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C26H31NO6/c1-16(7-13-22(28)27-14-18-8-10-19(30-3)11-9-18)6-12-20-24(31-4)17(2)21-15-33-26(29)23(21)25(20)32-5/h6,8-11H,7,12-15H2,1-5H3,(H,27,28)/b16-6+
• InChIKey: VZIIQENIESKADW-OMCISZLKSA-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)methyl]-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)methyl]-4-methylhex-4-enamide

登记号

• PubChem SID: 164280921
• PubChem CID: 52905573

理论计算性质

• Acid pKa: 14.644859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.007026
• LogD (pH = 7.4): 4.0070267
• Log P: 4.0070267
• 摩尔折射率: 127.5104 cm^3
• 极化性: 48.629646 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 10
• 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