(4S)-4-phenyl-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 524640
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: n1c2n(nc1CN1C(=O)OC[C@@H]1c1ccccc1)cccn2
• Canonical SMILES: O=C1OC[C@@H](N1Cc1nn2c(n1)nccc2)c1ccccc1
• InChI: InChI=1S/C15H13N5O2/c21-15-19(12(10-22-15)11-5-2-1-3-6-11)9-13-17-14-16-7-4-8-20(14)18-13/h1-8,12H,9-10H2/t12-/m1/s1
• InChIKey: NHIWLGKJHXUKSY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-phenyl-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-phenyl-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3258045
• LogD (pH = 7.4): 2.3258047
• Log P: 2.3258047
• Molar Refractivity: 89.8669 cm^3
• Polarizability: 29.67992 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -2.29
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 3