5-(2,4-difluorophenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 575379
• Molecular Formular: C16H17F2N3O3
• Molecular Mass: 337.3212864
• Monoisotopic Mass: 337.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC1CNCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCC1CNCC1
• InChI: InChI=1S/C16H17F2N3O3/c17-11-1-2-15(13(18)5-11)23-9-12-6-14(21-24-12)16(22)20-8-10-3-4-19-7-10/h1-2,5-6,10,19H,3-4,7-9H2,(H,20,22)
• InChIKey: GXDGIPPTSIZBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-(pyrrolidin-3-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9688233
• LogD (pH = 7.4): -1.8535689
• Log P: 1.026702
• Molar Refractivity: 82.7638 cm^3
• Polarizability: 30.795687 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.09
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 6