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

• ChemBase编号: 202325
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H24N2O2/c1-4-15-27-18-11-9-17(10-12-18)13-14-23-22(2,3)19-7-5-6-8-20(19)25(23)16-21(26)24-23/h4-14H,1,15-16H2,2-3H3,(H,24,26)/b14-13+
• InChIKey: JTQSRNNMFYLABS-BUHFOSPRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258235
• PubChem CID: 5893117

理论计算性质

• Acid pKa: 10.896183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0554943
• LogD (pH = 7.4): 5.055373
• Log P: 5.055496
• 摩尔折射率: 108.9027 cm^3
• 极化性: 41.347023 Å^3
• 极化表面积: 41.57 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