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

• ChemBase编号: 224937
• 分子式: C26H37NO5
• 平均质量: 443.57568
• 单一同位素质量: 443.26717329
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NC1CCCCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCCCCC2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H37NO5/c1-17(13-15-22(28)27-19-10-8-6-5-7-9-11-19)12-14-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h12,19H,5-11,13-16H2,1-4H3,(H,27,28)/b17-12+
• InChIKey: OISGBSMBSYUILH-SFQUDFHCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280847
• PubChem CID: 52905490

理论计算性质

• Acid pKa: 14.822093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1286263
• LogD (pH = 7.4): 5.1286325
• Log P: 5.128633
• 摩尔折射率: 126.6508 cm^3
• 极化性: 48.67773 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 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