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

• ChemBase ID: 646202
• Molecular Formular: C16H15ClFN5O3
• Molecular Mass: 379.7734032
• Monoisotopic Mass: 379.08474527
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)COc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H15ClFN5O3/c1-8(15-20-9(2)21-22-15)19-16(24)13-6-11(26-23-13)7-25-14-4-3-10(18)5-12(14)17/h3-6,8H,7H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: YEALWUYKMSBAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.546001
• LogD (pH = 7.4): 2.536559
• Log P: 2.5464146
• Molar Refractivity: 92.997 cm^3
• Polarizability: 34.04153 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -3.55
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6