(4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

• ChemBase编号: 228894
• 分子式: C21H17ClN2O2
• 平均质量: 364.82488
• 单一同位素质量: 364.09785547
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CN(C/C/1=C\c1ccc(Cl)cc1)C
• Canonical SMILES: CN1C/C(=C\c2ccc(cc2)Cl)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C21H17ClN2O2/c1-24-11-14(10-13-6-8-15(22)9-7-13)20-17(12-24)19(21(25)26)16-4-2-3-5-18(16)23-20/h2-10H,11-12H2,1H3,(H,25,26)/b14-10+
• InChIKey: IASRGCJDRXUYIV-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC传统名: (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-1H,3H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• 别名: 4-(4-Chloro-benzylidene)-2-methyl-1,2,3,4-tetrahydro-benzo[b][1,6]naphthyridine-10-carboxylic acid

登记号

• MDL号: MFCD03479901
• PubChem SID: 164284804
• PubChem CID: 6242199

理论计算性质

• Acid pKa: 3.1250284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0651655
• LogD (pH = 7.4): 1.3380638
• Log P: 2.0951226
• 摩尔折射率: 103.4612 cm^3
• 极化性: 40.643063 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 215 - 217°C
• 疏水性(logP): 2.508

产品相关信息

• 纯度: 95%