2-chloro-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 233608
• 分子式: C14H16ClF3N2O2
• 平均质量: 336.7372496
• 单一同位素质量: 336.0852401
• SMILES: c1(NC(=O)C(Cl)C)c(N2CCOCC2)ccc(C(F)(F)F)c1
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O2/c1-9(15)13(21)19-11-8-10(14(16,17)18)2-3-12(11)20-4-6-22-7-5-20/h2-3,8-9H,4-7H2,1H3,(H,19,21)
• InChIKey: CUEWKBIHPPSWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 2-chloro-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
• 别名: 2-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

登记号

• MDL号: MFCD05263163
• PubChem SID: 164289518
• PubChem CID: 3822737

理论计算性质

• Acid pKa: 12.818096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0844555
• LogD (pH = 7.4): 3.0844545
• Log P: 3.0844562
• 摩尔折射率: 79.6449 cm^3
• 极化性: 28.633797 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 148 - 150°C
• 疏水性(logP): 3.546

产品相关信息

• 纯度: 95%