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

• ChemBase编号: 224941
• 分子式: C26H31NO7
• 平均质量: 469.52684
• 单一同位素质量: 469.21005234
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCOc1c(OC)cccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCOc2ccccc2OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H31NO7/c1-16(10-12-22(28)27-13-14-33-21-8-6-5-7-20(21)31-3)9-11-18-24(29)23-19(15-34-26(23)30)17(2)25(18)32-4/h5-9,29H,10-15H2,1-4H3,(H,27,28)/b16-9+
• InChIKey: OSNAWTFVPLZAHG-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-methoxyphenoxy)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-methoxyphenoxy)ethyl]-4-methylhex-4-enamide

登记号

• PubChem SID: 164280851
• PubChem CID: 52905494

理论计算性质

• Acid pKa: 9.75877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4306846
• LogD (pH = 7.4): 4.428828
• Log P: 4.4307094
• 摩尔折射率: 128.9677 cm^3
• 极化性: 49.258793 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 11
• 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