3-chloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 95383
• 分子式: C16H15ClF2N2O2
• 平均质量: 340.7523064
• 单一同位素质量: 340.07901185
• SMILES: N(c1c(nccc1)Oc1ccc(cc1F)F)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1cccnc1Oc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C16H15ClF2N2O2/c1-16(2,9-17)15(22)21-12-4-3-7-20-14(12)23-13-6-5-10(18)8-11(13)19/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: JJQPSZVGDNTURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC传统名: 3-chloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]-2,2-dimethylpropanamide
• 别名: N1-[2-(2,4-difluorophenoxy)-3-pyridyl]-3-chloro-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00107777
• PubChem SID: 162082032
• PubChem CID: 2779678

理论计算性质

• Acid pKa: 11.27294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2467623
• LogD (pH = 7.4): 4.2467337
• Log P: 4.2467895
• 摩尔折射率: 84.2793 cm^3
• 极化性: 31.456343 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true