2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 472328
• Molecular Formular: C17H17F3N2O4
• Molecular Mass: 370.3230896
• Monoisotopic Mass: 370.11404169
• SMILES: c1(C(=O)NC(c2c(C(F)(F)F)cccc2)C(=O)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccccc1C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C17H17F3N2O4/c1-9(2)7-10-8-13(26-22-10)15(23)21-14(16(24)25)11-5-3-4-6-12(11)17(18,19)20/h3-6,8-9,14H,7H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: GCTCILJBRBCQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: {[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}[2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: {[(3-isobutyl-5-isoxazolyl)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -4.21
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.5150766
• LogD (pH = 7.4): -0.06029202
• Log P: 3.1878636
• Molar Refractivity: 86.1368 cm^3
• Polarizability: 31.565168 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.8305085
• H Acceptors: 4