N-cyclopentyl-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 445590
• Molecular Formular: C16H16F2N2O3
• Molecular Mass: 322.3066464
• Monoisotopic Mass: 322.11289882
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NC1CCCC1
• InChI: InChI=1S/C16H16F2N2O3/c17-11-6-3-7-13(15(11)18)22-9-14-20-12(8-23-14)16(21)19-10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2,(H,19,21)
• InChIKey: BXGZBJWKKLRQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-cyclopentyl-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6553779
• LogD (pH = 7.4): 2.6553736
• Log P: 2.6553779
• Molar Refractivity: 77.6193 cm^3
• Polarizability: 29.26336 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.71
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5