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

• ChemBase编号: 208944
• 分子式: C22H24N2OS
• 平均质量: 364.50376
• 单一同位素质量: 364.1609344
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C22H24N2OS/c1-15-5-10-19-18(13-15)21(2,3)22(23-20(25)14-24(19)22)12-11-16-6-8-17(26-4)9-7-16/h5-13H,14H2,1-4H3,(H,23,25)/b12-11+
• InChIKey: RLRILLMTQDEUPP-VAWYXSNFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264854
• PubChem CID: 6216676

理论计算性质

• Acid pKa: 11.081943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.623555
• LogD (pH = 7.4): 5.623476
• Log P: 5.623556
• 摩尔折射率: 111.0769 cm^3
• 极化性: 42.04132 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 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