9a-[(E)-2-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 202688
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCC=C)OC
• Canonical SMILES: C=CCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H26N2O3/c1-5-14-29-20-11-10-17(15-21(20)28-4)12-13-24-23(2,3)18-8-6-7-9-19(18)26(24)16-22(27)25-24/h5-13,15H,1,14,16H2,2-4H3,(H,25,27)/b13-12+
• InChIKey: NMEDBLQBRSKUFL-OUKQBFOZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258598
• PubChem CID: 5835439

理论计算性质

• Acid pKa: 10.749777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.897823
• LogD (pH = 7.4): 4.897653
• Log P: 4.897825
• 摩尔折射率: 115.3659 cm^3
• 极化性: 43.85359 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 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