N-[(2-aminopyridin-3-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 585270
• Molecular Formular: C18H15F3N4O3
• Molecular Mass: 392.3319096
• Monoisotopic Mass: 392.10962502
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1c(nccc1)N
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCc1cccnc1N
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-4-1-5-13(7-12)27-10-15-25-14(9-28-15)17(26)24-8-11-3-2-6-23-16(11)22/h1-7,9H,8,10H2,(H2,22,23)(H,24,26)
• InChIKey: VQJKFIFRDDJGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.151757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2054179
• LogD (pH = 7.4): 2.108679
• Log P: 2.165453
• Molar Refractivity: 94.2166 cm^3
• Polarizability: 34.188637 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.44
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 6