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

• ChemBase ID: 490076
• Molecular Formular: C17H16ClFN4O3
• Molecular Mass: 378.7853432
• Monoisotopic Mass: 378.08949629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H16ClFN4O3/c1-22(7-11-6-20-23(2)8-11)17(24)14-9-26-16(21-14)10-25-15-4-3-12(19)5-13(15)18/h3-6,8-9H,7,10H2,1-2H3
• InChIKey: ARMDKRHJWGIOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.49
• LOG S: -3.63
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.1379478
• LogD (pH = 7.4): 2.138027
• Log P: 2.1380281
• Molar Refractivity: 104.2072 cm^3
• Polarizability: 34.848064 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4