5-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 324186
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: o1c(nnc1N)c1ccc(OCc2nc(no2)CCC)cc1
• Canonical SMILES: CCCc1noc(n1)COc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C14H15N5O3/c1-2-3-11-16-12(22-19-11)8-20-10-6-4-9(5-7-10)13-17-18-14(15)21-13/h4-7H,2-3,8H2,1H3,(H2,15,18)
• InChIKey: OMXSGBBDAUGSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-{4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9837265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.947877
• LogD (pH = 7.4): 1.9478955
• Log P: 1.9478968
• Molar Refractivity: 91.1301 cm^3
• Polarizability: 29.583368 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.93
• LOG S: -3.05
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 6