5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 716604
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: c1(nc(oc1)c1ccccc1)c1n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C16H15N7O/c1-2-5-12(6-3-1)16-18-13(11-24-16)15-17-8-10-23(15)9-4-7-14-19-21-22-20-14/h1-3,5-6,8,10-11H,4,7,9H2,(H,19,20,21,22)
• InChIKey: ICJOXLXEETYXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{3-[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.114995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4628383
• LogD (pH = 7.4): 0.4965935
• Log P: 1.6355771
• Molar Refractivity: 110.1047 cm^3
• Polarizability: 33.710556 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.42
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6