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

• ChemBase ID: 493135
• Molecular Formular: C16H15FN4O3
• Molecular Mass: 330.3137032
• Monoisotopic Mass: 330.11281858
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCCn1nccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H15FN4O3/c17-12-3-1-4-13(9-12)23-11-15-20-14(10-24-15)16(22)18-6-8-21-7-2-5-19-21/h1-5,7,9-10H,6,8,11H2,(H,18,22)
• InChIKey: YPVQGWKGVCTSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.196686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3874223
• LogD (pH = 7.4): 1.3875473
• Log P: 1.387555
• Molar Refractivity: 93.9821 cm^3
• Polarizability: 31.136082 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -4.11