(2S)-N-[(3-chlorophenyl)methyl]-2-acetamido-3-(1H-imidazol-4-yl)-N-propylpropanamide

• ChemBase ID: 453153
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-3-7-23(11-14-5-4-6-15(19)8-14)18(25)17(22-13(2)24)9-16-10-20-12-21-16/h4-6,8,10,12,17H,3,7,9,11H2,1-2H3,(H,20,21)(H,22,24)/t17-/m0/s1
• InChIKey: YEXVRTAYMXURKD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(3-chlorophenyl)methyl]-2-acetamido-3-(1H-imidazol-4-yl)-N-propylpropanamide
• IUPAC Traditional name: (2S)-N-[(3-chlorophenyl)methyl]-2-acetamido-3-(1H-imidazol-4-yl)-N-propylpropanamide
• Synonyms: (2S)-2-(acetylamino)-N-(3-chlorobenzyl)-3-(1H-imidazol-4-yl)-N-propylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.942891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8737678
• LogD (pH = 7.4): 1.6057892
• Log P: 1.6560727
• Molar Refractivity: 97.2427 cm^3
• Polarizability: 37.611588 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.2
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8