2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 846522
• Molecular Formular: C15H13ClFN5O4
• Molecular Mass: 381.7462232
• Monoisotopic Mass: 381.06400982
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H13ClFN5O4/c1-7(13-20-15(24)22-21-13)18-14(23)10-5-26-12(19-10)6-25-11-3-2-8(17)4-9(11)16/h2-5,7H,6H2,1H3,(H,18,23)(H2,20,21,22,24)
• InChIKey: HGIDNARKCRYXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382374
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4717275
• LogD (pH = 7.4): 1.4326156
• Log P: 1.4722537
• Molar Refractivity: 86.8949 cm^3
• Polarizability: 32.89742 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.98
• LOG S: -2.46
• Polar Surface Area: 125.9 Å^2
• Rotatable Bonds: 6