(3E)-3-{[4-(diethylamino)phenyl]methylidene}-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase编号: 228882
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/1\CCc2c1nc1ccccc1c2C(=O)O)CC
• InChI: InChI=1S/C24H24N2O2/c1-3-26(4-2)18-12-9-16(10-13-18)15-17-11-14-20-22(24(27)28)19-7-5-6-8-21(19)25-23(17)20/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,27,28)/b17-15+
• InChIKey: CCZRNQOQPNJJIP-BMRADRMJSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-{[4-(diethylamino)phenyl]methylidene}-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC传统名: (3E)-3-{[4-(diethylamino)phenyl]methylidene}-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• 别名: 3-(4-Diethylamino-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

登记号

• MDL号: MFCD03964202
• PubChem SID: 164284792
• PubChem CID: 6533513

理论计算性质

• Acid pKa: 3.585927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5948153
• LogD (pH = 7.4): 2.3943071
• Log P: 3.740512
• 摩尔折射率: 113.7651 cm^3
• 极化性: 43.884933 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 6.202

产品相关信息

• 纯度: 95%