5-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 659384
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: n1c(c2noc(c2)C(C)C)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(c1onc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C15H13N5O2/c1-8(2)13-6-12(19-21-13)15-18-14(20-22-15)9-3-4-10-11(5-9)17-7-16-10/h3-8H,1-2H3,(H,16,17)
• InChIKey: OBBVKNASMOOOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[5-(5-isopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• Synonyms: 5-[5-(5-isopropyl-3-isoxazolyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5034485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.123364
• LogD (pH = 7.4): 3.3731468
• Log P: 3.3778949
• Molar Refractivity: 101.3126 cm^3
• Polarizability: 31.769842 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -3.5
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3