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

• ChemBase编号: 224643
• 分子式: C25H35NO5
• 平均质量: 429.5491
• 单一同位素质量: 429.25152323
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CCCCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCCCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H35NO5/c1-16(12-14-21(27)26-18-9-7-5-4-6-8-10-18)11-13-19-23(28)22-20(15-31-25(22)29)17(2)24(19)30-3/h11,18,28H,4-10,12-15H2,1-3H3,(H,26,27)/b16-11+
• InChIKey: YEOTYHVDHISXHR-LFIBNONCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280553
• PubChem CID: 52905172

理论计算性质

• Acid pKa: 9.758772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.6327085
• LogD (pH = 7.4): 5.630857
• Log P: 5.6327386
• 摩尔折射率: 122.1685 cm^3
• 极化性: 46.76714 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds