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

• ChemBase编号: 224940
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ccc(C(=O)OC)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C26H29NO7/c1-15(7-13-21(28)27-18-10-8-17(9-11-18)25(29)33-5)6-12-19-23(31-3)16(2)20-14-34-26(30)22(20)24(19)32-4/h6,8-11H,7,12-14H2,1-5H3,(H,27,28)/b15-6+
• InChIKey: KHJQEFFEXHPHJE-GIDUJCDVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]benzoate
• IUPAC传统名: methyl 4-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamido]benzoate

登记号

• PubChem SID: 164280850
• PubChem CID: 52905493

理论计算性质

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.4081135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4612703
• LogD (pH = 7.4): 4.46127
• Log P: 4.4612703
• 摩尔折射率: 130.0183 cm^3
• 极化性: 48.70333 Å^3
• 极化表面积: 100.16 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds