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

• ChemBase ID: 247608
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: c1(nnc(o1)CCC1CCCC1)C(c1ccccc1)Cl
• Canonical SMILES: ClC(c1nnc(o1)CCC1CCCC1)c1ccccc1
• InChI: InChI=1S/C16H19ClN2O/c17-15(13-8-2-1-3-9-13)16-19-18-14(20-16)11-10-12-6-4-5-7-12/h1-3,8-9,12,15H,4-7,10-11H2
• InChIKey: WFGHFMXJSRNERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303518
• PubChem CID: 43342801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.976692
• LogD (pH = 7.4): 3.976692
• Log P: 3.976692
• Molar Refractivity: 80.7534 cm^3
• Polarizability: 30.77488 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.613

Product Information

• Purity: 95%