methyl 4-[(E)-2-{9,9-dimethyl-2-oxo-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-9a-yl}ethenyl]benzoate

• ChemBase编号: 204400
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C22H22N2O3/c1-21(2)17-6-4-5-7-18(17)24-14-19(25)23-22(21,24)13-12-15-8-10-16(11-9-15)20(26)27-3/h4-13H,14H2,1-3H3,(H,23,25)/b13-12+
• InChIKey: JUYDKUIHCPHEII-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(E)-2-{9,9-dimethyl-2-oxo-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-9a-yl}ethenyl]benzoate
• IUPAC传统名: methyl 4-[(E)-2-{9,9-dimethyl-2-oxo-1H,3H-imidazolidino[1,2-a]indol-9a-yl}ethenyl]benzoate

登记号

• PubChem SID: 164260310
• PubChem CID: 5847989

理论计算性质

• Acid pKa: 10.618218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4853916
• LogD (pH = 7.4): 4.485162
• Log P: 4.4853945
• 摩尔折射率: 105.3021 cm^3
• 极化性: 39.79026 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 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