(4E)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase编号: 228881
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1cc(c(c(c1)OC)OC)OC)C(=O)O)cccc3
• Canonical SMILES: COc1cc(/C=C/2\CCCc3c2nc2ccccc2c3C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C24H23NO5/c1-28-19-12-14(13-20(29-2)23(19)30-3)11-15-7-6-9-17-21(24(26)27)16-8-4-5-10-18(16)25-22(15)17/h4-5,8,10-13H,6-7,9H2,1-3H3,(H,26,27)/b15-11+
• InChIKey: QCQQUVYMWQPHRO-RVDMUPIBSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03478305
• PubChem SID: 164284791
• PubChem CID: 6247122

理论计算性质

• Acid pKa: 3.5948994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9115582
• LogD (pH = 7.4): 1.4819936
• Log P: 4.6989355
• 摩尔折射率: 113.8299 cm^3
• 极化性: 44.727535 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: 249 - 251°C
• 疏水性(logP): 4.838

产品相关信息

• 纯度: 95%