9a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-7-ethyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 207668
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: [C@]12(N(c3c(C1(C)C)cc(cc3)CC)CC(=O)N2)/C=C/c1c(ccc(c1)OC)OC
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)[C@]1(N2CC(=O)N1)/C=C/c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-6-16-7-9-20-19(13-16)23(2,3)24(25-22(27)15-26(20)24)12-11-17-14-18(28-4)8-10-21(17)29-5/h7-14H,6,15H2,1-5H3,(H,25,27)/b12-11+/t24-/m1/s1
• InChIKey: CUYYICLGBBNNAK-UWHSVAFCSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-7-ethyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-7-ethyl-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164263578
• PubChem CID: 1780531

理论计算性质

• Acid pKa: 10.895724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1245637
• LogD (pH = 7.4): 5.124442
• Log P: 5.124565
• 摩尔折射率: 115.8454 cm^3
• 极化性: 44.013996 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 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