methyl 2-methyl-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)propanoate

• ChemBase ID: 315602
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1noc(c1)COc1ccccc1SC)(C)C
• InChI: InChI=1S/C17H20N2O5S/c1-17(2,16(21)22-3)18-15(20)12-9-11(24-19-12)10-23-13-7-5-6-8-14(13)25-4/h5-9H,10H2,1-4H3,(H,18,20)
• InChIKey: BNLFJCHFHNFGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)propanoate
• IUPAC Traditional name: methyl 2-methyl-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)propanoate
• Synonyms: methyl 2-methyl-2-{[(5-{[2-(methylthio)phenoxy]methyl}isoxazol-3-yl)carbonyl]amino}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.379231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5383854
• LogD (pH = 7.4): 2.5383816
• Log P: 2.5383854
• Molar Refractivity: 94.8762 cm^3
• Polarizability: 36.20165 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: 1.39
• LOG S: -3.04
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8