4-(tert-butoxy)-4-oxo-2-{[4-(trifluoromethoxy)phenyl]methyl}butanoic acid

• ChemBase编号: 801332
• 分子式: C16H19F3O5
• 平均质量: 348.3142696
• 单一同位素质量: 348.11845837
• SMILES: C(=O)(C(CC(=O)OC(C)(C)C)Cc1ccc(cc1)OC(F)(F)F)O
• Canonical SMILES: O=C(OC(C)(C)C)CC(C(=O)O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3O5/c1-15(2,3)24-13(20)9-11(14(21)22)8-10-4-6-12(7-5-10)23-16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,21,22)
• InChIKey: PWNXJBSGZYNMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tert-butoxy)-4-oxo-2-{[4-(trifluoromethoxy)phenyl]methyl}butanoic acid
• IUPAC传统名: 4-(tert-butoxy)-4-oxo-2-{[4-(trifluoromethoxy)phenyl]methyl}butanoic acid
• 别名: 4-TERT-BUTOXY-4-OXO-2-[4-(TRIFLUOROMETHOXY)BENZYL]BUTANOIC ACID

理论计算性质

• Acid pKa: 4.2879343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.117996
• LogD (pH = 7.4): 1.3820959
• Log P: 4.3538413
• 摩尔折射率: 74.4525 cm^3
• 极化性: 30.162178 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%