N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 344587
• Molecular Formular: C16H16F3N5O3
• Molecular Mass: 383.3251496
• Monoisotopic Mass: 383.12052406
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O3/c17-16(18,19)12-3-1-2-11(8-12)9-24-10-13(21-22-24)14(25)20-4-5-23-6-7-27-15(23)26/h1-3,8,10H,4-7,9H2,(H,20,25)
• InChIKey: WKSQQPOJIKMBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.776023
• LogD (pH = 7.4): 1.7760043
• Log P: 1.7760234
• Molar Refractivity: 99.4527 cm^3
• Polarizability: 32.23412 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -4.64
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6