2-(4-fluorophenoxymethyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 532664
• Molecular Formular: C17H18FN3O4
• Molecular Mass: 347.3409232
• Monoisotopic Mass: 347.12813429
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C17H18FN3O4/c18-12-3-5-13(6-4-12)24-11-15-20-14(10-25-15)17(23)19-7-9-21-8-1-2-16(21)22/h3-6,10H,1-2,7-9,11H2,(H,19,23)
• InChIKey: WMANUYRGSZSQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6305158
• LogD (pH = 7.4): 0.63050985
• Log P: 0.63051593
• Molar Refractivity: 86.1753 cm^3
• Polarizability: 32.6121 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.94
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7