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

• ChemBase编号: 224997
• 分子式: C20H27NO6
• 平均质量: 377.43148
• 单一同位素质量: 377.18383759
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCOC)\C)OC)C)COC2=O
• Canonical SMILES: COCCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C20H27NO6/c1-12(6-8-16(22)21-9-10-25-3)5-7-14-18(23)17-15(11-27-20(17)24)13(2)19(14)26-4/h5,23H,6-11H2,1-4H3,(H,21,22)/b12-5+
• InChIKey: LZXWQYHOPNAHOG-LFYBBSHMSA-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-methoxyethyl)-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-methoxyethyl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280907
• PubChem CID: 52905554

理论计算性质

• Acid pKa: 9.758771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8973308
• LogD (pH = 7.4): 2.8954737
• Log P: 2.8973553
• 摩尔折射率: 102.9958 cm^3
• 极化性: 39.018562 Å^3
• 极化表面积: 94.09 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