7-ethyl-9a-[(E)-2-(3-methoxyphenyl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 204818
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: [C@]12(N(c3c(C1(C)C)cc(cc3)CC)CC(=O)N2)/C=C/c1cc(OC)ccc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)[C@]1(N2CC(=O)N1)/C=C/c1cccc(c1)OC
• InChI: InChI=1S/C23H26N2O2/c1-5-16-9-10-20-19(14-16)22(2,3)23(24-21(26)15-25(20)23)12-11-17-7-6-8-18(13-17)27-4/h6-14H,5,15H2,1-4H3,(H,24,26)/b12-11+/t23-/m1/s1
• InChIKey: QMFJARHDSVJBIU-HRBBJJPOSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-9a-[(E)-2-(3-methoxyphenyl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 7-ethyl-9a-[(E)-2-(3-methoxyphenyl)ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164260728
• PubChem CID: 1770484

理论计算性质

• Acid pKa: 11.055694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.282235
• LogD (pH = 7.4): 5.282151
• Log P: 5.282236
• 摩尔折射率: 109.3822 cm^3
• 极化性: 41.50561 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 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