7-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]-1,2-benzoxazole

• ChemBase ID: 584544
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1c(onc1CCC)COc1c2oncc2ccc1
• Canonical SMILES: CCCc1noc(n1)COc1cccc2c1onc2
• InChI: InChI=1S/C13H13N3O3/c1-2-4-11-15-12(18-16-11)8-17-10-6-3-5-9-7-14-19-13(9)10/h3,5-7H,2,4,8H2,1H3
• InChIKey: JUKSFSMBXDCXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]-1,2-benzoxazole
• IUPAC Traditional name: 7-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]-1,2-benzoxazole
• Synonyms: 7-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.629492
• LogD (pH = 7.4): 2.6294928
• Log P: 2.6294928
• Molar Refractivity: 68.6989 cm^3
• Polarizability: 26.51873 Å^3
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.86
• LOG S: -2.68
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 5