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

• ChemBase编号: 202802
• 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/c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H26N2O2/c1-4-14-27-18-9-7-8-17(15-18)12-13-23-22(2,3)19-10-5-6-11-20(19)25(23)16-21(26)24-23/h5-13,15H,4,14,16H2,1-3H3,(H,24,26)/b13-12+
• InChIKey: HJXPMFKSPYFNQR-OUKQBFOZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258712
• PubChem CID: 5821280

理论计算性质

• Acid pKa: 10.917756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.203575
• LogD (pH = 7.4): 5.2034597
• Log P: 5.2035766
• 摩尔折射率: 109.0126 cm^3
• 极化性: 41.585808 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