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

• ChemBase编号: 181678
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c12c3c(nc(c1c1c([nH]2)cccc1)CC)CC(C/C/3=N\NCC(=C)C)(C)C
• Canonical SMILES: CCc1nc2CC(C)(C)C/C(=N\NCC(=C)C)/c2c2c1c1ccccc1[nH]2
• InChI: InChI=1S/C23H28N4/c1-6-16-20-15-9-7-8-10-17(15)26-22(20)21-18(25-16)11-23(4,5)12-19(21)27-24-13-14(2)3/h7-10,24,26H,2,6,11-13H2,1,3-5H3/b27-19+
• InChIKey: AIBLTCZJJGTNDD-ZXVVBBHZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237588
• PubChem CID: 40538336

理论计算性质

• Acid pKa: 12.400541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.098633
• LogD (pH = 7.4): 4.276354
• Log P: 4.3884535
• 摩尔折射率: 121.7157 cm^3
• 极化性: 45.419857 Å^3
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Syn/anti Isomers
• 分类: Rare Derivatives of Natural Compounds