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

• ChemBase编号: 206265
• 分子式: C23H26N2OS
• 平均质量: 378.53034
• 单一同位素质量: 378.17658446
• SMILES: [C@]12(N(c3c(C1(C)C)cc(cc3)CC)CC(=O)N2)/C=C/c1ccc(SC)cc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)[C@]1(N2CC(=O)N1)/C=C/c1ccc(cc1)SC
• InChI: InChI=1S/C23H26N2OS/c1-5-16-8-11-20-19(14-16)22(2,3)23(24-21(26)15-25(20)23)13-12-17-6-9-18(27-4)10-7-17/h6-14H,5,15H2,1-4H3,(H,24,26)/b13-12+/t23-/m1/s1
• InChIKey: LZNUWSICCOASJN-MDRMPYQZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262175
• PubChem CID: 6576621

理论计算性质

• Acid pKa: 11.112113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.068124
• LogD (pH = 7.4): 6.06805
• Log P: 6.068125
• 摩尔折射率: 115.6779 cm^3
• 极化性: 43.88579 Å^3
• 极化表面积: 32.34 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