2-bromo-N-[6-(4-fluorophenoxy)pyridin-3-yl]propanamide

• ChemBase编号: 95366
• 分子式: C14H12BrFN2O2
• 平均质量: 339.1596832
• 单一同位素质量: 338.00661785
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1)F)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(nc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C14H12BrFN2O2/c1-9(15)14(19)18-11-4-7-13(17-8-11)20-12-5-2-10(16)3-6-12/h2-9H,1H3,(H,18,19)
• InChIKey: MJOHRGRXTHQLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[6-(4-fluorophenoxy)pyridin-3-yl]propanamide
• IUPAC传统名: 2-bromo-N-[6-(4-fluorophenoxy)pyridin-3-yl]propanamide
• 别名: N1-[6-(4-fluorophenoxy)-3-pyridyl]-2-bromopropanamide

登记号

• MDL号: MFCD00107494
• PubChem SID: 162082015
• PubChem CID: 2779648

理论计算性质

• Acid pKa: 12.5066395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5223181
• LogD (pH = 7.4): 3.5223303
• Log P: 3.5223336
• 摩尔折射率: 77.7654 cm^3
• 极化性: 28.977314 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true