9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 202448
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCC)OCC
• Canonical SMILES: CCCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C27H34N2O3/c1-5-7-10-17-32-23-14-13-20(18-24(23)31-6-2)15-16-27-26(3,4)21-11-8-9-12-22(21)29(27)19-25(30)28-27/h8-9,11-16,18H,5-7,10,17,19H2,1-4H3,(H,28,30)/b16-15+
• InChIKey: CDPOBZIMHLARGH-FOCLMDBBSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164258358
• PubChem CID: 6081637

理论计算性质

• Acid pKa: 10.768819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.2918487
• LogD (pH = 7.4): 6.291686
• Log P: 6.2918506
• 摩尔折射率: 129.4264 cm^3
• 极化性: 49.62379 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 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