5-(2,4-difluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 436169
• Molecular Formular: C18H17F2N3O4
• Molecular Mass: 377.3420864
• Monoisotopic Mass: 377.11871248
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H17F2N3O4/c1-10(2)15-6-12(26-22-15)8-21-18(24)16-7-13(27-23-16)9-25-17-4-3-11(19)5-14(17)20/h3-7,10H,8-9H2,1-2H3,(H,21,24)
• InChIKey: YOHUSCZREDBIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-[(3-isopropyl-5-isoxazolyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9540741
• LogD (pH = 7.4): 2.9540641
• Log P: 2.9540768
• Molar Refractivity: 92.2142 cm^3
• Polarizability: 33.72739 Å^3
• Polar Surface Area: 90.39 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: 2.75
• LOG S: -5.78
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6