2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase ID: 502721
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C15H16N4O3/c1-9-12(10(2)18-17-9)7-15(20)16-8-11-6-14(22-19-11)13-4-3-5-21-13/h3-6H,7-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: ROUCRXDRHVSWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45772782
• LogD (pH = 7.4): 0.4607672
• Log P: 0.46080658
• Molar Refractivity: 80.4501 cm^3
• Polarizability: 30.824013 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -1.78
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5