1-(1H-imidazol-4-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 849796
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C22H24N4O2/c1-28-18-10-8-16(9-11-18)19-5-2-3-6-20(19)25-22(27)21-7-4-12-26(21)14-17-13-23-15-24-17/h2-3,5-6,8-11,13,15,21H,4,7,12,14H2,1H3,(H,23,24)(H,25,27)
• InChIKey: JWLGGDLEBQNAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-N-(4'-methoxy-2-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.714531
• LogD (pH = 7.4): 2.8217585
• Log P: 2.8972375
• Molar Refractivity: 110.2809 cm^3
• Polarizability: 43.258144 Å^3
• Polar Surface Area: 70.25 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: 2.2
• LOG S: -3.27
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5