4,4,4-trifluoro-3-[2-(4-propanoylphenoxy)acetamido]butanoic acid

• ChemBase编号: 336957
• 分子式: C15H16F3NO5
• 平均质量: 347.2864496
• 单一同位素质量: 347.09805728
• SMILES: C(C(CC(=O)O)NC(=O)COc1ccc(C(=O)CC)cc1)(F)(F)F
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C15H16F3NO5/c1-2-11(20)9-3-5-10(6-4-9)24-8-13(21)19-12(7-14(22)23)15(16,17)18/h3-6,12H,2,7-8H2,1H3,(H,19,21)(H,22,23)
• InChIKey: MWROAMHANOCENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-3-[2-(4-propanoylphenoxy)acetamido]butanoic acid
• IUPAC传统名: 4,4,4-trifluoro-3-[2-(4-propanoylphenoxy)acetamido]butanoic acid
• 别名: 4,4,4-trifluoro-3-{[(4-propionylphenoxy)acetyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.7987103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.005203333
• LogD (pH = 7.4): -1.5725946
• Log P: 1.698334
• 摩尔折射率: 76.2587 cm^3
• 极化性: 28.923468 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 8