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

• ChemBase编号: 228895
• 分子式: C21H17BrN2O2
• 平均质量: 409.27588
• 单一同位素质量: 408.04733979
• SMILES: c12/C(=C/c3cc(Br)ccc3)/CN(Cc1c(c1c(n2)cccc1)C(=O)O)C
• Canonical SMILES: CN1C/C(=C\c2cccc(c2)Br)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C21H17BrN2O2/c1-24-11-14(9-13-5-4-6-15(22)10-13)20-17(12-24)19(21(25)26)16-7-2-3-8-18(16)23-20/h2-10H,11-12H2,1H3,(H,25,26)/b14-9+
• InChIKey: SXYHJHKRCVVOER-NTEUORMPSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03479900
• PubChem SID: 164284805
• PubChem CID: 5897701

理论计算性质

• Acid pKa: 3.1248755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2281375
• LogD (pH = 7.4): 1.5038501
• Log P: 2.2577052
• 摩尔折射率: 106.2792 cm^3
• 极化性: 41.430775 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

• 疏水性(logP): 2.658

产品相关信息

• 纯度: 95%