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

• ChemBase编号: 203596
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H26N2O2/c1-4-15-27-20-12-8-5-9-17(20)13-14-23-22(2,3)18-10-6-7-11-19(18)25(23)16-21(26)24-23/h5-14H,4,15-16H2,1-3H3,(H,24,26)/b14-13+
• InChIKey: ASKNKPKFBOQOEP-BUHFOSPRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259506
• PubChem CID: 5800648

理论计算性质

• Acid pKa: 11.057573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2035756
• LogD (pH = 7.4): 5.203492
• Log P: 5.2035766
• 摩尔折射率: 109.0126 cm^3
• 极化性: 41.58733 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