N-[(3-fluoro-4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 401966
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H20FN3O3/c1-12-2-3-13(8-15(12)18)10-19-17(22)16-9-14(24-20-16)11-21-4-6-23-7-5-21/h2-3,8-9H,4-7,10-11H2,1H3,(H,19,22)
• InChIKey: JDJZEIHUWUPFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluoro-4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3-fluoro-4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(3-fluoro-4-methylbenzyl)-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1837015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6505783
• LogD (pH = 7.4): 1.8188173
• Log P: 1.8214518
• Molar Refractivity: 88.468 cm^3
• Polarizability: 32.78736 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -2.93
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5