N-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 618868
• Molecular Formular: C17H17F2N3O4
• Molecular Mass: 365.3313864
• Monoisotopic Mass: 365.11871248
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O4/c1-10(23)20-12-4-5-22(8-12)17(24)15-7-13(26-21-15)9-25-16-3-2-11(18)6-14(16)19/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,20,23)
• InChIKey: UNFCGNQMZCOITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• Synonyms: N-[1-({5-[(2,4-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7639054
• LogD (pH = 7.4): 0.76390547
• Log P: 0.76390547
• Molar Refractivity: 87.3461 cm^3
• Polarizability: 32.415436 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.13
• LOG S: -2.21
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5