9,9-dimethyl-9a-[(E)-2-(2-methyl-8aH-chromen-3-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 207483
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/C1=C(OC2C(=C1)C=CC=C2)C
• Canonical SMILES: O=C1CN2C(N1)(/C=C/C1=C(C)OC3C(=C1)C=CC=C3)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C24H24N2O2/c1-16-17(14-18-8-4-7-11-21(18)28-16)12-13-24-23(2,3)19-9-5-6-10-20(19)26(24)15-22(27)25-24/h4-14,21H,15H2,1-3H3,(H,25,27)/b13-12+
• InChIKey: JXSGLNRZTNLMMK-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: 9,9-dimethyl-9a-[(E)-2-(2-methyl-8aH-chromen-3-yl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9,9-dimethyl-9a-[(E)-2-(2-methyl-8aH-chromen-3-yl)ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164263393
• PubChem CID: 5827334

理论计算性质

• Acid pKa: 11.129272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.604496
• LogD (pH = 7.4): 3.6044252
• Log P: 3.604497
• 摩尔折射率: 116.5917 cm^3
• 极化性: 42.403236 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 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