7,9,9-trimethyl-9a-[(E)-2-(4-methylphenyl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 210539
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1ccc(cc1)C
• Canonical SMILES: O=C1CN2C(N1)(/C=C/c1ccc(cc1)C)C(c1c2ccc(c1)C)(C)C
• InChI: InChI=1S/C22H24N2O/c1-15-5-8-17(9-6-15)11-12-22-21(3,4)18-13-16(2)7-10-19(18)24(22)14-20(25)23-22/h5-13H,14H2,1-4H3,(H,23,25)/b12-11+
• InChIKey: ORKPDSLAYAWIOF-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 7,9,9-trimethyl-9a-[(E)-2-(4-methylphenyl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 7,9,9-trimethyl-9a-[(E)-2-(4-methylphenyl)ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164266449
• PubChem CID: 6216863

理论计算性质

• Acid pKa: 11.280539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5087595
• LogD (pH = 7.4): 5.5087094
• Log P: 5.5087605
• 摩尔折射率: 103.3592 cm^3
• 极化性: 38.929375 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 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