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

• ChemBase ID: 437433
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: n1c(c2cc(no2)CC(C)C)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(Cc1noc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C16H15N5O2/c1-9(2)5-11-7-14(22-20-11)16-19-15(21-23-16)10-3-4-12-13(6-10)18-8-17-12/h3-4,6-9H,5H2,1-2H3,(H,17,18)
• InChIKey: DUGYWBSKTKONSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1591392
• LogD (pH = 7.4): 3.408895
• Log P: 3.4136424
• Molar Refractivity: 105.7848 cm^3
• Polarizability: 33.611713 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -3.88
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 4