9,9-dimethyl-9a-[(E)-2-(quinolin-6-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 203140
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc2c(nccc2)cc1
• Canonical SMILES: O=C1CN2C(N1)(/C=C/c1ccc3c(c1)cccn3)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C23H21N3O/c1-22(2)18-7-3-4-8-20(18)26-15-21(27)25-23(22,26)12-11-16-9-10-19-17(14-16)6-5-13-24-19/h3-14H,15H2,1-2H3,(H,25,27)/b12-11+
• InChIKey: DOGZCOKBQKEFJB-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 9,9-dimethyl-9a-[(E)-2-(quinolin-6-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9,9-dimethyl-9a-[(E)-2-(quinolin-6-yl)ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164259050
• PubChem CID: 5925909

理论计算性质

• Acid pKa: 11.044033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6001883
• LogD (pH = 7.4): 4.6389637
• Log P: 4.639572
• 摩尔折射率: 107.1981 cm^3
• 极化性: 42.045452 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 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