[5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol

• ChemBase ID: 683852
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(nnn(c1)Cc1noc(c1)CC(C)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)Cc1noc(c1)CC(C)C
• InChI: InChI=1S/C15H18N4O3/c1-10(2)5-13-6-11(17-22-13)7-19-8-14(16-18-19)15-4-3-12(9-20)21-15/h3-4,6,8,10,20H,5,7,9H2,1-2H3
• InChIKey: UJNJHNVMXKKXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3-triazol-4-yl)furan-2-yl]methanol
• Synonyms: (5-{1-[(5-isobutylisoxazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8903579
• LogD (pH = 7.4): 1.8903652
• Log P: 1.8903656
• Molar Refractivity: 91.5226 cm^3
• Polarizability: 31.196018 Å^3
• Polar Surface Area: 90.11 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: 1.01
• LOG S: -2.27
• Polar Surface Area: 90.11 Å^2
• Rotatable Bonds: 6