N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 833119
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3/c1-22-10-13-7-12(18-19-13)9-17-16(21)14-8-15(23-20-14)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: OGILFSKVIWMKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.2710912
• Molar Refractivity: 85.3392 cm^3
• Polarizability: 32.729046 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.7129965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2710527
• LogD (pH = 7.4): 1.2710705

供应商提供(Chembridge)

• Log P: 0.55
• LOG S: -1.95
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2