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

• ChemBase编号: 203867
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(OCC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(C)C)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H30N2O3/c1-17(2)16-30-21-11-10-18(14-22(21)29-5)12-13-25-24(3,4)19-8-6-7-9-20(19)27(25)15-23(28)26-25/h6-14,17H,15-16H2,1-5H3,(H,26,28)/b13-12+
• InChIKey: QGTVPTQVTVJGKZ-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-[3-methoxy-4-(2-methylpropoxy)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-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164259777
• PubChem CID: 5790189

理论计算性质

• Acid pKa: 10.723866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.410876
• LogD (pH = 7.4): 5.4106956
• Log P: 5.410878
• 摩尔折射率: 119.9474 cm^3
• 极化性: 45.936714 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 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