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

• ChemBase编号: 225010
• 分子式: C24H33NO5
• 平均质量: 415.52252
• 单一同位素质量: 415.23587316
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CCCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H33NO5/c1-15(11-13-20(26)25-17-8-6-4-5-7-9-17)10-12-18-22(27)21-19(14-30-24(21)28)16(2)23(18)29-3/h10,17,27H,4-9,11-14H2,1-3H3,(H,25,26)/b15-10+
• InChIKey: GCZIAYNHXHLSBD-XNTDXEJSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280920
• PubChem CID: 52905570

理论计算性质

• Acid pKa: 9.758772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.18814
• LogD (pH = 7.4): 5.1862884
• Log P: 5.18817
• 摩尔折射率: 117.5675 cm^3
• 极化性: 44.92833 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