4,4,4-trifluoro-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid

• ChemBase编号: 781658
• 分子式: C15H16F3NO4
• 平均质量: 331.2870496
• 单一同位素质量: 331.10314266
• SMILES: C(C(NC(=O)c1ccc(OCC(=C)C)cc1)CC(=O)O)(F)(F)F
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C15H16F3NO4/c1-9(2)8-23-11-5-3-10(4-6-11)14(22)19-12(7-13(20)21)15(16,17)18/h3-6,12H,1,7-8H2,2H3,(H,19,22)(H,20,21)
• InChIKey: YKUQEXFSTDNKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• IUPAC传统名: 4,4,4-trifluoro-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• 别名: 4,4,4-trifluoro-3-({4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)butanoic acid

理论计算性质

Provided by Chembridge

• Log P: 3.16
• LOG S: -4.32
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 75.8453 cm^3
• 极化性: 28.303715 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.7874975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88008326
• LogD (pH = 7.4): -0.6737211
• Log P: 2.5943613