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

• ChemBase ID: 546998
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O3/c1-26-13-19(24)23-11-3-6-18(23)20(25)22-17-9-7-14(8-10-17)15-4-2-5-16(21)12-15/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,25)
• InChIKey: DPRATPCGEFXRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(methoxyacetyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5629084
• LogD (pH = 7.4): 2.562908
• Log P: 2.5629084
• Molar Refractivity: 97.7135 cm^3
• Polarizability: 38.023342 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.12
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4