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

• ChemBase ID: 494653
• Molecular Formular: C16H17FN2O4
• Molecular Mass: 320.3155832
• Monoisotopic Mass: 320.11723525
• SMILES: c1(C(=O)NC(C(=O)O)c2cc(F)ccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1cccc(c1)F)C(=O)O)C
• InChI: InChI=1S/C16H17FN2O4/c1-9(2)6-12-8-13(23-19-12)15(20)18-14(16(21)22)10-4-3-5-11(17)7-10/h3-5,7-9,14H,6H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: VXRYVWHCSFMWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5360215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49559054
• LogD (pH = 7.4): -0.9116533
• Log P: 2.452717
• Molar Refractivity: 80.3795 cm^3
• Polarizability: 30.03837 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -3.41
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6