3-{[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase ID: 576591
• Molecular Formular: C15H17ClN4O2
• Molecular Mass: 320.77408
• Monoisotopic Mass: 320.10400348
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C(C)C)CN1C(=O)OCC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1CN1CCOC1=O)C(C)C
• InChI: InChI=1S/C15H17ClN4O2/c1-10(2)14-17-13(9-19-7-8-22-15(19)21)20(18-14)12-5-3-11(16)4-6-12/h3-6,10H,7-9H2,1-2H3
• InChIKey: QTOKIAWQXFTSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{[2-(4-chlorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{[1-(4-chlorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4317632
• LogD (pH = 7.4): 3.4317744
• Log P: 3.4317744
• Molar Refractivity: 84.0199 cm^3
• Polarizability: 32.394043 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.2
• LOG S: -4.27
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4