9a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 202366
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCC)OCC
• Canonical SMILES: CCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C26H32N2O3/c1-5-7-16-31-22-13-12-19(17-23(22)30-6-2)14-15-26-25(3,4)20-10-8-9-11-21(20)28(26)18-24(29)27-26/h8-15,17H,5-7,16,18H2,1-4H3,(H,27,29)/b15-14+
• InChIKey: HXKJTQQHPPEFCK-CCEZHUSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258276
• PubChem CID: 5860735

理论计算性质

• Acid pKa: 10.768819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.84728
• LogD (pH = 7.4): 5.8471174
• Log P: 5.847282
• 摩尔折射率: 124.8254 cm^3
• 极化性: 47.78006 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 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