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

• ChemBase ID: 246876
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: c1(nnc(o1)CCC(C)C)C(c1ccccc1)Cl
• Canonical SMILES: ClC(c1nnc(o1)CCC(C)C)c1ccccc1
• InChI: InChI=1S/C14H17ClN2O/c1-10(2)8-9-12-16-17-14(18-12)13(15)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
• InChIKey: DFJNEFBNPVNATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11546046
• PubChem SID: 164302786
• PubChem CID: 43342791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5512805
• LogD (pH = 7.4): 3.5512805
• Log P: 3.5512805
• Molar Refractivity: 73.3536 cm^3
• Polarizability: 27.822203 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.979

Product Information

• Purity: 95%