N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 635159
• Molecular Formular: C20H17F3N2O3
• Molecular Mass: 390.3557896
• Monoisotopic Mass: 390.11912707
• SMILES: n1c(oc2c1cc(C(=O)NCC1OCCC1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NCC1CCCO1
• InChI: InChI=1S/C20H17F3N2O3/c21-20(22,23)14-6-3-12(4-7-14)19-25-16-10-13(5-8-17(16)28-19)18(26)24-11-15-2-1-9-27-15/h3-8,10,15H,1-2,9,11H2,(H,24,26)
• InChIKey: DMOOACZQKCQGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.715389
• LogD (pH = 7.4): 3.7153895
• Log P: 3.7153895
• Molar Refractivity: 106.0282 cm^3
• Polarizability: 37.12365 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -6.43
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4