N-[2-(1H-imidazol-1-yl)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 413745
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: n1cn(cc1)CCNC(=O)CC(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)NCCn1cncc1
• InChI: InChI=1S/C21H23N3O/c1-17-7-9-19(10-8-17)20(18-5-3-2-4-6-18)15-21(25)23-12-14-24-13-11-22-16-24/h2-11,13,16,20H,12,14-15H2,1H3,(H,23,25)
• InChIKey: ADYPZJBFNSFNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7817447
• LogD (pH = 7.4): 3.246081
• Log P: 3.3134675
• Molar Refractivity: 100.3108 cm^3
• Polarizability: 38.526634 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7