methyl 4-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate

• ChemBase ID: 535612
• Molecular Formular: C16H16F2N2O5
• Molecular Mass: 354.3054464
• Monoisotopic Mass: 354.10272806
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H16F2N2O5/c1-23-15(21)3-2-6-19-16(22)13-8-11(25-20-13)9-24-14-5-4-10(17)7-12(14)18/h4-5,7-8H,2-3,6,9H2,1H3,(H,19,22)
• InChIKey: MUDLSSHLXOWDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• IUPAC Traditional name: methyl 4-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• Synonyms: methyl 4-[({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.719716
• LogD (pH = 7.4): 1.7197096
• Log P: 1.7197161
• Molar Refractivity: 82.7973 cm^3
• Polarizability: 30.90001 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -5.08
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8