2-(2,2-dimethylpropanoyl)-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

• ChemBase编号: 61556
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12c(c3c(nc1CCN(C(=O)C(C)(C)C)C2)cccc3)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C18H20N2O3/c1-18(2,3)17(23)20-9-8-14-12(10-20)15(16(21)22)11-6-4-5-7-13(11)19-14/h4-7H,8-10H2,1-3H3,(H,21,22)
• InChIKey: VEXKRODUEWHSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• 别名: 2-(tert-Butylcarbonyl)-1,2,3,4-tetrahydrobenzo[b]-[1,6]naphthyridine-10-carboxylic acid

登记号

• CAS号: 887432-93-1
• MDL号: MFCD03645391
• PubChem SID: 162027297
• PubChem CID: 4089834

理论计算性质

• Acid pKa: 3.5397458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8653874
• LogD (pH = 7.4): -0.5394489
• Log P: 2.8260229
• 摩尔折射率: 86.4836 cm^3
• 极化性: 34.477352 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false