N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 331013
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: c1(cc(no1)CNC(=O)C1(COC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-22-11-17(7-4-8-17)16(21)19-10-12-9-15(23-20-12)13-5-2-3-6-14(13)18/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,19,21)
• InChIKey: LZAFIJZOYUTQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.028895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6778834
• LogD (pH = 7.4): 2.677883
• Log P: 2.6778839
• Molar Refractivity: 87.7406 cm^3
• Polarizability: 35.05607 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.86
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6