5-(3,4-difluorophenoxymethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 460889
• Molecular Formular: C19H20F2N4O3
• Molecular Mass: 390.3839064
• Monoisotopic Mass: 390.15034696
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1noc(c1)COc1cc(c(cc1)F)F)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O3/c1-11-6-13(3)25(23-11)9-12(2)22-19(26)18-8-15(28-24-18)10-27-14-4-5-16(20)17(21)7-14/h4-8,12H,9-10H2,1-3H3,(H,22,26)
• InChIKey: UVFHNFXQXMLFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-difluorophenoxymethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-difluorophenoxymethyl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -5.82
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 109.6416 cm^3
• Polarizability: 36.231045 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.285824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.54429
• LogD (pH = 7.4): 2.5472097
• Log P: 2.5472522