(2S)-2-{[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}propanamide

• ChemBase ID: 621190
• Molecular Formular: C14H13F2N3O4
• Molecular Mass: 325.2675264
• Monoisotopic Mass: 325.08741235
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: C[C@@H](C(=O)N)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C14H13F2N3O4/c1-7(13(17)20)18-14(21)11-5-8(23-19-11)6-22-12-9(15)3-2-4-10(12)16/h2-5,7H,6H2,1H3,(H2,17,20)(H,18,21)/t7-/m0/s1
• InChIKey: OCBLAFQXULOPSD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-5-[(2,6-difluorophenoxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8099696
• LogD (pH = 7.4): 0.8099644
• Log P: 0.80996966
• Molar Refractivity: 74.8899 cm^3
• Polarizability: 27.688787 Å^3
• Polar Surface Area: 107.45 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: -0.04
• LOG S: -2.85
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 6