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

• ChemBase编号: 79165
• 分子式: C15H14BrClN2O2
• 平均质量: 369.64086
• 单一同位素质量: 367.99271738
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1C)Cl)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(nc1)Oc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H14BrClN2O2/c1-9-7-11(17)3-5-13(9)21-14-6-4-12(8-18-14)19-15(20)10(2)16/h3-8,10H,1-2H3,(H,19,20)
• InChIKey: XLHOFCMSRDVDHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00107492
• PubChem SID: 162043928
• PubChem CID: 2774774

理论计算性质

• Acid pKa: 12.505934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4970827
• LogD (pH = 7.4): 4.4970946
• Log P: 4.497098
• 摩尔折射率: 87.395 cm^3
• 极化性: 32.872425 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