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

• ChemBase编号: 203110
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H28N2O2/c1-4-5-16-28-21-13-9-6-10-18(21)14-15-24-23(2,3)19-11-7-8-12-20(19)26(24)17-22(27)25-24/h6-15H,4-5,16-17H2,1-3H3,(H,25,27)/b15-14+
• InChIKey: CHWCCVSKHCMVIW-CCEZHUSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259020
• PubChem CID: 5916083

理论计算性质

• Acid pKa: 10.968918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.648144
• LogD (pH = 7.4): 5.6480412
• Log P: 5.648145
• 摩尔折射率: 113.6136 cm^3
• 极化性: 43.432014 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 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