3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide

• ChemBase ID: 496374
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(onc1C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCc1c(C)noc1C
• InChI: InChI=1S/C19H22FN3O3/c1-12-17(13(2)26-22-12)6-7-18(24)21-16-9-19(25)23(11-16)10-14-4-3-5-15(20)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,21,24)
• InChIKey: STZJHMBQXSEGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}propanamide
• Synonyms: 3-(3,5-dimethyl-4-isoxazolyl)-N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2785419
• LogD (pH = 7.4): 1.2785951
• Log P: 1.2785958
• Molar Refractivity: 94.7985 cm^3
• Polarizability: 35.584793 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.62
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6