ethyl 2-(3-{[4-(trifluoromethoxy)phenyl]carbamoyl}pyridin-2-yl)acetate

• ChemBase编号: 97756
• 分子式: C17H15F3N2O4
• 平均质量: 368.3072096
• 单一同位素质量: 368.09839163
• SMILES: n1c(c(ccc1)C(=O)Nc1ccc(cc1)OC(F)(F)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H15F3N2O4/c1-2-25-15(23)10-14-13(4-3-9-21-14)16(24)22-11-5-7-12(8-6-11)26-17(18,19)20/h3-9H,2,10H2,1H3,(H,22,24)
• InChIKey: DPESQYWBICPDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-{[4-(trifluoromethoxy)phenyl]carbamoyl}pyridin-2-yl)acetate
• IUPAC传统名: ethyl 2-(3-{[4-(trifluoromethoxy)phenyl]carbamoyl}pyridin-2-yl)acetate
• 别名: Ethyl 2-(3-{[4-(trifluoromethoxy)anilino]carbonyl}pyridin-2-yl)acetate 97%

登记号

• MDL号: MFCD00974993
• PubChem SID: 162084310
• PubChem CID: 1490625

理论计算性质

• Acid pKa: 11.120293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8041904
• LogD (pH = 7.4): 3.8047833
• Log P: 3.8048704
• 摩尔折射率: 82.9582 cm^3
• 极化性: 32.10325 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105-107°C

安全信息

• 保存注意事项: Irritant