(2R)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}-4-methylpentanamide

• ChemBase ID: 746190
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(N[C@@H](C(=O)N)CC(C)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: CC(C[C@H](C(=O)N)NC(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C16H20N4O2/c1-10(2)8-13(14(17)21)20-16(22)12-5-3-4-11(9-12)15-18-6-7-19-15/h3-7,9-10,13H,8H2,1-2H3,(H2,17,21)(H,18,19)(H,20,22)/t13-/m1/s1
• InChIKey: ZYVDPLFLZJDOME-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}-4-methylpentanamide
• Synonyms: N~2~-[3-(1H-imidazol-2-yl)benzoyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6217985
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.78340465
• LogD (pH = 7.4): 1.4192667
• Log P: 1.4477775
• Molar Refractivity: 94.1638 cm^3
• Polarizability: 32.49707 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.83
• LOG S: -2.95
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 6