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

• ChemBase编号: 202517
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H28N2O3/c1-5-28-20-12-11-17(15-21(20)29-6-2)13-14-24-23(3,4)18-9-7-8-10-19(18)26(24)16-22(27)25-24/h7-15H,5-6,16H2,1-4H3,(H,25,27)/b14-13+
• InChIKey: DRASIYOAYCOXBL-BUHFOSPRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258427
• PubChem CID: 6066215

理论计算性质

• Acid pKa: 10.768897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.880189
• LogD (pH = 7.4): 4.8800263
• Log P: 4.880191
• 摩尔折射率: 115.7004 cm^3
• 极化性: 44.093365 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