(3E)-3-[(4-tert-butylphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase编号: 228885
• 分子式: C24H23NO2
• 平均质量: 357.44492
• 单一同位素质量: 357.17287898
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3ccc(cc3)C(C)(C)C)/c2nc2c1cccc2
• InChI: InChI=1S/C24H23NO2/c1-24(2,3)17-11-8-15(9-12-17)14-16-10-13-19-21(23(26)27)18-6-4-5-7-20(18)25-22(16)19/h4-9,11-12,14H,10,13H2,1-3H3,(H,26,27)/b16-14+
• InChIKey: HDOAWHDGWAGPFR-JQIJEIRASA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-[(4-tert-butylphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC传统名: (3E)-3-[(4-tert-butylphenyl)methylidene]-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• 别名: 3-(4-tert-Butyl-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

登记号

• MDL号: MFCD06654893
• PubChem SID: 164284795
• PubChem CID: 6516998

理论计算性质

• Acid pKa: 3.5932746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4840136
• LogD (pH = 7.4): 3.0551302
• Log P: 6.2729883
• 摩尔折射率: 108.5052 cm^3
• 极化性: 42.686413 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.805

产品相关信息

• 纯度: 95%