8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]quinoline

• ChemBase ID: 615182
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: n1c(oc(n1)C)c1cc(c2c3ncccc3ccc2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C18H13N3O/c1-12-20-21-18(22-12)15-7-2-6-14(11-15)16-9-3-5-13-8-4-10-19-17(13)16/h2-11H,1H3
• InChIKey: XAZGRLVMPSQJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]quinoline
• IUPAC Traditional name: 8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]quinoline
• Synonyms: 8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.896165
• LogD (pH = 7.4): 2.907257
• Log P: 2.9074006
• Molar Refractivity: 95.5834 cm^3
• Polarizability: 35.16715 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -3.5
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2