2-methyl-5-[4-(3-phenoxypropyl)phenyl]-1,3,4-oxadiazole

• ChemBase ID: 341481
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: n1c(oc(n1)C)c1ccc(cc1)CCCOc1ccccc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)CCCOc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-14-19-20-18(22-14)16-11-9-15(10-12-16)6-5-13-21-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13H2,1H3
• InChIKey: NHXRGDPUIVRKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4025521
• LogD (pH = 7.4): 3.4025521
• Log P: 3.4025521
• Molar Refractivity: 96.9577 cm^3
• Polarizability: 33.200516 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.94
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 6