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

• ChemBase编号: 224994
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccccc1CCNC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
• InChI: InChI=1S/C26H31NO6/c1-16(10-12-22(28)27-14-13-18-7-5-6-8-21(18)31-3)9-11-19-24(29)23-20(15-33-26(23)30)17(2)25(19)32-4/h5-9,29H,10-15H2,1-4H3,(H,27,28)/b16-9+
• InChIKey: JZHLGZXLCREAAJ-CXUHLZMHSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-methylhex-4-enamide

登记号

• PubChem SID: 164280904
• PubChem CID: 52905551

理论计算性质

• Acid pKa: 9.758771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.799769
• LogD (pH = 7.4): 4.797912
• Log P: 4.7997937
• 摩尔折射率: 127.7831 cm^3
• 极化性: 48.56089 Å^3
• 极化表面积: 94.09 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