N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 654004
• Molecular Formular: C19H20F2N4O3
• Molecular Mass: 390.3839064
• Monoisotopic Mass: 390.15034696
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H20F2N4O3/c1-19(2,3)15-7-11(24-25-15)8-22-18(26)13-9-28-16(23-13)10-27-14-6-4-5-12(20)17(14)21/h4-7,9H,8,10H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: IAIBGHRXGVMULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.042344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.875745
• LogD (pH = 7.4): 2.875852
• Log P: 2.8758624
• Molar Refractivity: 97.5273 cm^3
• Polarizability: 36.298542 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.19
• LOG S: -5.68
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7