N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 515855
• Molecular Formular: C23H25FN2O3
• Molecular Mass: 396.4546032
• Monoisotopic Mass: 396.18492089
• SMILES: N1(C(=O)C2CCOCC2)C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCOCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN2O3/c24-19-4-1-3-18(15-19)16-6-8-20(9-7-16)25-22(27)21-5-2-12-26(21)23(28)17-10-13-29-14-11-17/h1,3-4,6-9,15,17,21H,2,5,10-14H2,(H,25,27)
• InChIKey: ZJPHMGZCONZFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1580355
• LogD (pH = 7.4): 3.1580353
• Log P: 3.1580358
• Molar Refractivity: 110.0108 cm^3
• Polarizability: 42.817226 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -5.07
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4