8-fluoro-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

• ChemBase编号: 124868
• 分子式: C14H13FN2O2
• 平均质量: 260.2636232
• 单一同位素质量: 260.09610589
• SMILES: c12c(c3c(nc1CCN(C2)C)ccc(c3)F)C(=O)O
• Canonical SMILES: CN1Cc2c(C(=O)O)c3cc(F)ccc3nc2CC1
• InChI: InChI=1S/C14H13FN2O2/c1-17-5-4-12-10(7-17)13(14(18)19)9-6-8(15)2-3-11(9)16-12/h2-3,6H,4-5,7H2,1H3,(H,18,19)
• InChIKey: CQRSMJYJOGBLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC传统名: 8-fluoro-2-methyl-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• 别名: 8-fluoro-2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

登记号

• PubChem SID: 162219221
• PubChem CID: 18072478

理论计算性质

• Acid pKa: 3.0978487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6862052
• LogD (pH = 7.4): -1.2169625
• Log P: -0.67523813
• 摩尔折射率: 68.7264 cm^3
• 极化性: 27.01161 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true