1-({4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase ID: 558588
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: C(=O)(Nc1cc(ccc1C)F)c1ccc(CN2CC(C(=O)NC)CC2)cc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C21H24FN3O2/c1-14-3-8-18(22)11-19(14)24-21(27)16-6-4-15(5-7-16)12-25-10-9-17(13-25)20(26)23-2/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: SGBSEJLDYSIHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-({4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide
• Synonyms: 1-(4-{[(5-fluoro-2-methylphenyl)amino]carbonyl}benzyl)-N-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.251884 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.467939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3143732
• LogD (pH = 7.4): 1.2990265
• Log P: 2.8638337
• Molar Refractivity: 105.7376 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.64