N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-oxazolidine-4-carboxamide

• ChemBase ID: 430508
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: C1(NC(=O)OC1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C1OCC(N1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C15H16N4O3/c1-18(14(20)13-10-22-15(21)17-13)9-11-3-5-12(6-4-11)19-8-2-7-16-19/h2-8,13H,9-10H2,1H3,(H,17,21)
• InChIKey: VGDIWXUWSMTPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-oxazolidine-4-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-oxazolidine-4-carboxamide
• Synonyms: N-methyl-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,3-oxazolidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.874241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7817373
• LogD (pH = 7.4): 0.781781
• Log P: 0.78179467
• Molar Refractivity: 79.437 cm^3
• Polarizability: 30.854315 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.8
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4