5-(morpholin-4-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 474306
• Molecular Formular: C17H18F3N3O4
• Molecular Mass: 385.3377296
• Monoisotopic Mass: 385.12494073
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-3-1-2-12(8-13)10-21-16(24)15-9-14(27-22-15)11-23-4-6-25-7-5-23/h1-3,8-9H,4-7,10-11H2,(H,21,24)
• InChIKey: KSSAKGGHXAYOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-(4-morpholinylmethyl)-N-[3-(trifluoromethoxy)benzyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4255664
• LogD (pH = 7.4): 2.5938053
• Log P: 2.59644
• Molar Refractivity: 86.2807 cm^3
• Polarizability: 33.290905 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -3.24
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6