1-(1H-imidazol-2-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 839631
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1ncc[nH]1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1Cc1ncc[nH]1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-5-2-4-17(14-19)16-7-9-18(10-8-16)25-22(27)20-6-3-13-26(20)15-21-23-11-12-24-21/h2,4-5,7-12,14,20H,3,6,13,15H2,1H3,(H,23,24)(H,25,27)
• InChIKey: WQZVDSNTUXXLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-N-(3'-methoxy-4-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.537488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.085386
• LogD (pH = 7.4): 2.8536057
• Log P: 2.888932
• Molar Refractivity: 110.1301 cm^3
• Polarizability: 43.25826 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: 3.23
• LOG S: -3.55
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5