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

• ChemBase ID: 490495
• Molecular Formular: C16H15F3N2O5
• Molecular Mass: 372.2959096
• Monoisotopic Mass: 372.09330625
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N2O5/c1-9(15(23)24-2)20-14(22)12-7-26-13(21-12)8-25-11-5-3-4-10(6-11)16(17,18)19/h3-7,9H,8H2,1-2H3,(H,20,22)/t9-/m1/s1
• InChIKey: RYAHNELXFUIHIL-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.272903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0857623
• LogD (pH = 7.4): 2.085757
• Log P: 2.0857623
• Molar Refractivity: 82.0946 cm^3
• Polarizability: 30.82613 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: 2.98
• LOG S: -4.88
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6