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

• ChemBase编号: 224961
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NC1CCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NC2CCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H29NO5/c1-13(9-11-18(24)23-15-6-4-5-7-15)8-10-16-20(25)19-17(12-28-22(19)26)14(2)21(16)27-3/h8,15,25H,4-7,9-12H2,1-3H3,(H,23,24)/b13-8+
• InChIKey: OCORRTIZMPWMTN-MDWZMJQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280871
• PubChem CID: 52905514

理论计算性质

• Acid pKa: 9.758771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2990026
• LogD (pH = 7.4): 4.297151
• Log P: 4.2990327
• 摩尔折射率: 108.3655 cm^3
• 极化性: 41.25261 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds