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

• ChemBase ID: 337819
• Molecular Formular: C17H17F3N2O5
• Molecular Mass: 386.3224896
• Monoisotopic Mass: 386.10895631
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCC1COCCO1
• InChI: InChI=1S/C17H17F3N2O5/c18-17(19,20)11-2-1-3-12(6-11)26-10-15-22-14(9-27-15)16(23)21-7-13-8-24-4-5-25-13/h1-3,6,9,13H,4-5,7-8,10H2,(H,21,23)
• InChIKey: BPZFETYIJLKREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6874117
• LogD (pH = 7.4): 1.6874055
• Log P: 1.6874118
• Molar Refractivity: 86.5352 cm^3
• Polarizability: 32.527443 Å^3
• Polar Surface Area: 82.82 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: 0.83
• LOG S: -2.73
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6