4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid

• ChemBase编号: 282275
• 分子式: C14H16F3NO4
• 平均质量: 319.2763496
• 单一同位素质量: 319.10314266
• SMILES: C(C(CNC(=O)OCc1ccccc1)CCC(=O)O)(F)(F)F
• Canonical SMILES: O=C(OCc1ccccc1)NCC(C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)11(6-7-12(19)20)8-18-13(21)22-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,21)(H,19,20)
• InChIKey: ZJMZXEPPYLSJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid
• IUPAC传统名: 4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid
• 别名: 4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid

登记号

• MDL号: MFCD17977167
• PubChem SID: 180667806
• PubChem CID: 50990556

理论计算性质

• Acid pKa: 4.0779257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2166669
• LogD (pH = 7.4): -0.48327115
• Log P: 2.6519368
• 摩尔折射率: 70.9913 cm^3
• 极化性: 26.96377 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.953

产品相关信息

• 纯度: 95%