4-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)butanamide

• ChemBase编号: 100005
• 分子式: C16H13Cl2F3N2O2
• 平均质量: 393.1878296
• 单一同位素质量: 392.03061769
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H13Cl2F3N2O2/c17-7-1-2-14(24)23-11-3-5-12(6-4-11)25-15-13(18)8-10(9-22-15)16(19,20)21/h3-6,8-9H,1-2,7H2,(H,23,24)
• InChIKey: MBPREUYVDYBMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)butanamide
• IUPAC传统名: 4-chloro-N-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)butanamide
• 别名: 2-[4-(Chlorobutyrylamino)phenoxy]-3-chloro-5-(trifluoromethyl)pyridine 97%

登记号

• MDL号: MFCD00664603
• PubChem SID: 162087363
• PubChem CID: 2773490

理论计算性质

• Acid pKa: 14.543452
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6329393
• LogD (pH = 7.4): 4.6329393
• Log P: 4.6329393
• 摩尔折射率: 90.3045 cm^3
• 极化性: 33.349598 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 152-154°C

安全信息

• 保存注意事项: Irritant