(4E)-4-{[4-(diethylamino)phenyl]methylidene}-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase编号: 230738
• 分子式: C26H28N2O2
• 平均质量: 400.51272
• 单一同位素质量: 400.21507815
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1ccc(N(CC)CC)cc1)C
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/1\CC(C)Cc2c1nc1ccccc1c2C(=O)O)CC
• InChI: InChI=1S/C26H28N2O2/c1-4-28(5-2)20-12-10-18(11-13-20)16-19-14-17(3)15-22-24(26(29)30)21-8-6-7-9-23(21)27-25(19)22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,29,30)/b19-16+
• InChIKey: XFVOSKATXDUXTO-KNTRCKAVSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03949003
• PubChem SID: 164286648
• PubChem CID: 6518876

理论计算性质

• Acid pKa: 3.5863853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3265915
• LogD (pH = 7.4): 3.1259937
• Log P: 4.4722643
• 摩尔折射率: 122.9147 cm^3
• 极化性: 47.577667 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): 7.28

产品相关信息

• 纯度: 95%