methyl (2R)-2-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}propanoate

• ChemBase ID: 696798
• Molecular Formular: C15H14ClFN2O5
• Molecular Mass: 356.7334632
• Monoisotopic Mass: 356.05752746
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H14ClFN2O5/c1-8(15(21)22-2)18-14(20)11-6-24-13(19-11)7-23-12-4-3-9(17)5-10(12)16/h3-6,8H,7H2,1-2H3,(H,18,20)/t8-/m1/s1
• InChIKey: ZTKTUYUUKTVITK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2R)-2-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}propanoate
• Synonyms: methyl N-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.272902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9546603
• LogD (pH = 7.4): 1.9546553
• Log P: 1.9546604
• Molar Refractivity: 81.1421 cm^3
• Polarizability: 31.254957 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: 2.67
• LOG S: -4.62
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6