1-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 833948
• Molecular Formular: C21H21FN2O3
• Molecular Mass: 368.4014432
• Monoisotopic Mass: 368.15362076
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H21FN2O3/c22-17-7-3-15(4-8-17)19-14-23(12-13-27-19)21(26)16-5-9-18(10-6-16)24-11-1-2-20(24)25/h3-10,19H,1-2,11-14H2
• InChIKey: FNAGWIJXHJPCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(4-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}phenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3084593
• LogD (pH = 7.4): 2.3084593
• Log P: 2.3084593
• Molar Refractivity: 99.3777 cm^3
• Polarizability: 37.59855 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -3.15
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3