2-chloro-8-methyl-3-(5-propyl-1,2,4-oxadiazol-3-yl)quinoline

• ChemBase ID: 37073
• Molecular Formular: C15H14ClN3O
• Molecular Mass: 287.74416
• Monoisotopic Mass: 287.08253976
• SMILES: c1cc(c2c(c1)cc(c(n2)Cl)c1noc(n1)CCC)C
• Canonical SMILES: CCCc1onc(n1)c1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C15H14ClN3O/c1-3-5-12-17-15(19-20-12)11-8-10-7-4-6-9(2)13(10)18-14(11)16/h4,6-8H,3,5H2,1-2H3
• InChIKey: RHIUKGAKBNNVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-methyl-3-(5-propyl-1,2,4-oxadiazol-3-yl)quinoline
• IUPAC Traditional name: 2-chloro-8-methyl-3-(5-propyl-1,2,4-oxadiazol-3-yl)quinoline
• Synonyms: 2-Chloro-8-methyl-3-(5-propyl-1,2,4-oxadiazol-3-yl)quinoline

Database IDs

• MDL Number: MFCD12028083
• PubChem SID: 161000380
• PubChem CID: 25220448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9377985
• LogD (pH = 7.4): 4.937799
• Log P: 4.937799
• Molar Refractivity: 90.5824 cm^3
• Polarizability: 31.487207 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false