3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 740457
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1c(cc(o1)CNC(=O)CCn1c(ncc1)C)C(C)C
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)13-8-12(20-17-13)9-16-14(19)4-6-18-7-5-15-11(18)3/h5,7-8,10H,4,6,9H2,1-3H3,(H,16,19)
• InChIKey: HZNSDYYOLKOWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-(2-methylimidazol-1-yl)propanamide
• Synonyms: N-[(3-isopropyl-5-isoxazolyl)methyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29531452
• LogD (pH = 7.4): 0.4734427
• Log P: 0.717158
• Molar Refractivity: 75.5781 cm^3
• Polarizability: 28.531984 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -3.45
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5