3-[2-(4H-1,2,4-triazol-4-yl)phenyl]-1,3-oxazolidin-2-one

• ChemBase ID: 428616
• Molecular Formular: C11H10N4O2
• Molecular Mass: 230.2227
• Monoisotopic Mass: 230.08037558
• SMILES: N1(C(=O)OCC1)c1c(n2cnnc2)cccc1
• Canonical SMILES: O=C1OCCN1c1ccccc1n1cnnc1
• InChI: InChI=1S/C11H10N4O2/c16-11-15(5-6-17-11)10-4-2-1-3-9(10)14-7-12-13-8-14/h1-4,7-8H,5-6H2
• InChIKey: FVSJZBZGVSNYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4H-1,2,4-triazol-4-yl)phenyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[2-(1,2,4-triazol-4-yl)phenyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[2-(4H-1,2,4-triazol-4-yl)phenyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32536894
• LogD (pH = 7.4): 0.32549962
• Log P: 0.32550126
• Molar Refractivity: 71.8561 cm^3
• Polarizability: 23.241333 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.04
• LOG S: -2.15
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2