5-(2,6-difluorophenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 391959
• Molecular Formular: C19H17F2N3O4
• Molecular Mass: 389.3527864
• Monoisotopic Mass: 389.11871248
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H17F2N3O4/c1-12(27-13-4-3-7-22-10-13)9-23-19(25)17-8-14(28-24-17)11-26-18-15(20)5-2-6-16(18)21/h2-8,10,12H,9,11H2,1H3,(H,23,25)
• InChIKey: LUECQXOWKIHJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(3-pyridinyloxy)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.149558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3452952
• LogD (pH = 7.4): 2.412169
• Log P: 2.413117
• Molar Refractivity: 95.3033 cm^3
• Polarizability: 35.694 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -5.23
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8