N-(oxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 330837
• Molecular Formular: C18H19F3N2O4
• Molecular Mass: 384.3496696
• Monoisotopic Mass: 384.12969176
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCC1CCCCO1
• InChI: InChI=1S/C18H19F3N2O4/c19-18(20,21)12-4-3-6-13(8-12)26-11-16-23-15(10-27-16)17(24)22-9-14-5-1-2-7-25-14/h3-4,6,8,10,14H,1-2,5,7,9,11H2,(H,22,24)
• InChIKey: VKJQAQBCVOYUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(oxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(tetrahydro-2H-pyran-2-ylmethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.184645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7562783
• LogD (pH = 7.4): 2.756272
• Log P: 2.7562783
• Molar Refractivity: 89.6027 cm^3
• Polarizability: 33.55493 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -5.27
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6