N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 747263
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H20FN3O3/c1-11(2)16-8-15(21-25-16)18(24)20-14-7-17(23)22(10-14)9-12-4-3-5-13(19)6-12/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,20,24)
• InChIKey: XDOITEBNNNCXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-5-isopropylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9958371
• LogD (pH = 7.4): 1.9958341
• Log P: 1.9958372
• Molar Refractivity: 90.1782 cm^3
• Polarizability: 33.636993 Å^3
• Polar Surface Area: 75.44 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: 1.04
• LOG S: -2.61
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5