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

• ChemBase ID: 781658
• Molecular Formular: C15H16F3NO4
• Molecular Mass: 331.2870496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• Synonyms: 4,4,4-trifluoro-3-({4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)butanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.16
• LOG S: -4.32
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 75.8453 cm^3
• Polarizability: 28.303715 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.7874975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88008326
• LogD (pH = 7.4): -0.6737211
• Log P: 2.5943613