9a-[(E)-2-[2-(hexyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 202436
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(OCCCCCC)cccc1
• Canonical SMILES: CCCCCCOc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C26H32N2O2/c1-4-5-6-11-18-30-23-15-10-7-12-20(23)16-17-26-25(2,3)21-13-8-9-14-22(21)28(26)19-24(29)27-26/h7-10,12-17H,4-6,11,18-19H2,1-3H3,(H,27,29)/b17-16+
• InChIKey: JYGKOMQEUOILDF-WUKNDPDISA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-[2-(hexyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-[2-(hexyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164258346
• PubChem CID: 5915568

理论计算性质

• Acid pKa: 10.968918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.5372815
• LogD (pH = 7.4): 6.537179
• Log P: 6.5372825
• 摩尔折射率: 122.8156 cm^3
• 极化性: 47.12191 Å^3
• 极化表面积: 41.57 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