methyl (2S)-2-{[2-(4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate

• ChemBase ID: 759785
• Molecular Formular: C17H19FN2O5
• Molecular Mass: 350.3415632
• Monoisotopic Mass: 350.12779994
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O5/c1-10(2)15(17(22)23-3)20-16(21)13-8-25-14(19-13)9-24-12-6-4-11(18)5-7-12/h4-8,10,15H,9H2,1-3H3,(H,20,21)/t15-/m0/s1
• InChIKey: GBGFCGGWNUAIFC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[2-(4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[2-(4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-3-methylbutanoate
• Synonyms: methyl N-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.266724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2381108
• LogD (pH = 7.4): 2.2381058
• Log P: 2.238111
• Molar Refractivity: 85.3329 cm^3
• Polarizability: 32.903896 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -3.92
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6