3-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide

• ChemBase ID: 513497
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: n1c([nH]cc1)CNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C19H18ClN3O/c20-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)12-19(24)23-13-18-21-10-11-22-18/h1-11,17H,12-13H2,(H,21,22)(H,23,24)
• InChIKey: PDZHDVBQORINCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide
• Synonyms: 3-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.45208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5429
• LogD (pH = 7.4): 3.1512938
• Log P: 3.1763334
• Molar Refractivity: 95.0283 cm^3
• Polarizability: 36.759914 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 3.03
• LOG S: -5.05