N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-5-cyclobutyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 722829
• Molecular Formular: C16H15ClN4O2
• Molecular Mass: 330.7689
• Monoisotopic Mass: 330.08835342
• SMILES: o1c(nnc1NCc1cc(on1)c1c(Cl)cccc1)C1CCC1
• Canonical SMILES: Clc1ccccc1c1onc(c1)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H15ClN4O2/c17-13-7-2-1-6-12(13)14-8-11(21-23-14)9-18-16-20-19-15(22-16)10-4-3-5-10/h1-2,6-8,10H,3-5,9H2,(H,18,20)
• InChIKey: CQOGRJKLZBHQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-5-cyclobutyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-5-cyclobutyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-5-cyclobutyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.647803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8008747
• LogD (pH = 7.4): 2.7985795
• Log P: 2.8009048
• Molar Refractivity: 88.4425 cm^3
• Polarizability: 33.412624 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -4.22
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5