9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 208333
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CN2C(N1)(/C=C/c1ccc(cc1)N(C)C)C(c1c2ccc(c1)C)(C)C
• InChI: InChI=1S/C23H27N3O/c1-16-6-11-20-19(14-16)22(2,3)23(24-21(27)15-26(20)23)13-12-17-7-9-18(10-8-17)25(4)5/h6-14H,15H2,1-5H3,(H,24,27)/b13-12+
• InChIKey: LFCVYHMJIONMBW-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164264243
• PubChem CID: 5902925

理论计算性质

• Acid pKa: 11.2980795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0229797
• LogD (pH = 7.4): 5.102223
• Log P: 5.1033826
• 摩尔折射率: 112.7466 cm^3
• 极化性: 41.97826 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 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