N-ethyl-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxamide

• ChemBase ID: 708310
• Molecular Formular: C18H20FN3O4
• Molecular Mass: 361.3675032
• Monoisotopic Mass: 361.14378436
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O4/c1-2-20-17(23)12-6-7-22(9-12)18(24)15-10-26-16(21-15)11-25-14-5-3-4-13(19)8-14/h3-5,8,10,12H,2,6-7,9,11H2,1H3,(H,20,23)
• InChIKey: LONCFWVVKGDCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.939641
• LogD (pH = 7.4): 0.939641
• Log P: 0.93964106
• Molar Refractivity: 90.9808 cm^3
• Polarizability: 34.43411 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.9
• LOG S: -2.38
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6