2-chloro-7-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline

• ChemBase ID: 37075
• Molecular Formular: C18H12ClN3O
• Molecular Mass: 321.76038
• Monoisotopic Mass: 321.0668897
• SMILES: c1c(cc2c(c1)cc(c(n2)Cl)c1noc(n1)c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)c1noc(n1)c1ccccc1)Cl
• InChI: InChI=1S/C18H12ClN3O/c1-11-7-8-13-10-14(16(19)20-15(13)9-11)17-21-18(23-22-17)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: LUTZXISGFRRTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline
• IUPAC Traditional name: 2-chloro-7-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline
• Synonyms: 2-Chloro-7-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline

Database IDs

• MDL Number: MFCD12028085
• PubChem SID: 161000382
• PubChem CID: 25220450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7119284
• LogD (pH = 7.4): 5.7119293
• Log P: 5.7119293
• Molar Refractivity: 112.0154 cm^3
• Polarizability: 36.34912 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false