2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 540678
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: n1c(oc(n1)C)c1cc(ccc1)CCCOCc1ccccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)CCCOCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-15-20-21-19(23-15)18-11-5-9-16(13-18)10-6-12-22-14-17-7-3-2-4-8-17/h2-5,7-9,11,13H,6,10,12,14H2,1H3
• InChIKey: FIDWFSIVGOGUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-{3-[3-(benzyloxy)propyl]phenyl}-5-methyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.436
• LogD (pH = 7.4): 3.4360003
• Log P: 3.4360003
• Molar Refractivity: 102.0616 cm^3
• Polarizability: 35.05632 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -4.08
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 7