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

• ChemBase ID: 691534
• Molecular Formular: C14H12F2N2O5
• Molecular Mass: 326.2522864
• Monoisotopic Mass: 326.07142793
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C14H12F2N2O5/c1-21-12(19)5-17-14(20)9-6-23-11(18-9)7-22-10-4-2-3-8(15)13(10)16/h2-4,6H,5,7H2,1H3,(H,17,20)
• InChIKey: RETWJZAHFHSZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}acetate
• Synonyms: methyl N-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1446295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92455333
• LogD (pH = 7.4): 0.9245465
• Log P: 0.92455345
• Molar Refractivity: 72.0598 cm^3
• Polarizability: 27.287857 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -3.8
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6