N-[2-(1H-imidazol-4-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 717404
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H16N4O2/c1-8(2)10-5-11(18-16-10)12(17)14-4-3-9-6-13-7-15-9/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,17)
• InChIKey: AKQUXJKIFYGLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-3-isopropylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.439263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15761076
• LogD (pH = 7.4): 0.57942784
• Log P: 0.63148874
• Molar Refractivity: 66.8901 cm^3
• Polarizability: 24.746922 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.5
• LOG S: -1.89
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5