(1E)-6-ethyl-1-(2-ethylhydrazin-1-ylidene)-3,3-dimethyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinoline

• ChemBase编号: 181116
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c12c3c(nc(c1c1c([nH]2)cccc1)CC)CC(C/C/3=N\NCC)(C)C
• Canonical SMILES: CCN/N=C/1\CC(C)(C)Cc2c1c1[nH]c3c(c1c(n2)CC)cccc3
• InChI: InChI=1S/C21H26N4/c1-5-14-18-13-9-7-8-10-15(13)24-20(18)19-16(23-14)11-21(3,4)12-17(19)25-22-6-2/h7-10,22,24H,5-6,11-12H2,1-4H3/b25-17+
• InChIKey: MQMWYMSKSPEMMK-KOEQRZSOSA-N

名称和登记号

名称

• IUPAC标准名: (1E)-6-ethyl-1-(2-ethylhydrazin-1-ylidene)-3,3-dimethyl-1H,2H,3H,4H,11H-indolo[3,2-c]quinoline
• IUPAC传统名: (1E)-6-ethyl-1-(2-ethylhydrazin-1-ylidene)-3,3-dimethyl-2H,4H,11H-indolo[3,2-c]quinoline

登记号

• PubChem SID: 164237026
• PubChem CID: 5915598

理论计算性质

• Acid pKa: 12.400928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.480376
• LogD (pH = 7.4): 3.658531
• Log P: 3.7706501
• 摩尔折射率: 113.0196 cm^3
• 极化性: 41.95468 Å^3
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds