N-[4-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 724561
• Molecular Formular: C23H23FN2O3
• Molecular Mass: 394.4387232
• Monoisotopic Mass: 394.16927083
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN2O3/c24-18-4-1-3-17(13-18)16-6-8-19(9-7-16)25-23(28)22-5-2-12-26(22)14-20-10-11-21(15-27)29-20/h1,3-4,6-11,13,22,27H,2,5,12,14-15H2,(H,25,28)
• InChIKey: LTBSBAQCCUHNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-{[5-(hydroxymethyl)-2-furyl]methyl}prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0117123
• LogD (pH = 7.4): 3.3224976
• Log P: 3.447507
• Molar Refractivity: 110.6858 cm^3
• Polarizability: 42.873726 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -4.21
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6