(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase编号: 228878
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/2\CCc3c2nc2ccccc2c3C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C23H21NO5/c1-27-18-11-13(12-19(28-2)22(18)29-3)10-14-8-9-16-20(23(25)26)15-6-4-5-7-17(15)24-21(14)16/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)/b14-10+
• InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC传统名: (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• 别名: 3-(3,4,5-Trimethoxy-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

登记号

• MDL号: MFCD06654891
• PubChem SID: 164284788
• PubChem CID: 6247103

理论计算性质

• Acid pKa: 3.5931995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.465943
• LogD (pH = 7.4): 1.0370598
• Log P: 4.2550197
• 摩尔折射率: 109.2289 cm^3
• 极化性: 42.884857 Å^3
• 极化表面积: 77.88 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

• 熔点: 246 - 248°C
• 疏水性(logP): 4.279

产品相关信息

• 纯度: 95%