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

• ChemBase ID: 492722
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H22N4O3/c1-19(2,3)16-9-13(22-23-16)10-20-18(24)15-11-26-17(21-15)12-25-14-7-5-4-6-8-14/h4-9,11H,10,12H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: PTCVKCHNXXYOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -4.88
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 97.0945 cm^3
• Polarizability: 36.81068 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.042349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5903413
• LogD (pH = 7.4): 2.5904484
• Log P: 2.5904586