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

• ChemBase ID: 537950
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1Cc1ncc[nH]1
• InChI: InChI=1S/C22H24N4O2/c1-28-17-10-8-16(9-11-17)18-5-2-3-6-19(18)25-22(27)20-7-4-14-26(20)15-21-23-12-13-24-21/h2-3,5-6,8-13,20H,4,7,14-15H2,1H3,(H,23,24)(H,25,27)
• InChIKey: IIHCKSIFIXGSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.011006
• LogD (pH = 7.4): 2.8478484
• Log P: 2.888932
• Molar Refractivity: 110.1301 cm^3
• Polarizability: 43.258957 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: -3.45
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5