(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

• ChemBase ID: 372873
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(CN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-16(2)14-25(11-7-10-18-8-5-4-6-9-18)21(27)20(24-17(3)26)12-19-13-22-15-23-19/h4-10,13,15-16,20H,11-12,14H2,1-3H3,(H,22,23)(H,24,26)/b10-7+/t20-/m0/s1
• InChIKey: KDBJDKKGKDCVDL-OSICKASQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• IUPAC Traditional name: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• Synonyms: (2S)-2-(acetylamino)-3-(1H-imidazol-4-yl)-N-isobutyl-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.60772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2446119
• LogD (pH = 7.4): 1.9766431
• Log P: 2.0269165
• Molar Refractivity: 107.2281 cm^3
• Polarizability: 41.082703 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 9