4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-4-yl)quinoline

• ChemBase ID: 367212
• Molecular Formular: C18H14N4OS
• Molecular Mass: 334.39496
• Monoisotopic Mass: 334.08883209
• SMILES: n1c(c2cc(nc3c2cccc3)c2ccncc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C18H14N4OS/c1-24-11-17-21-18(23-22-17)14-10-16(12-6-8-19-9-7-12)20-15-5-3-2-4-13(14)15/h2-10H,11H2,1H3
• InChIKey: XOZWATCDWZOZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-4-yl)quinoline
• IUPAC Traditional name: 4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-4-yl)quinoline
• Synonyms: 4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-(4-pyridinyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8545587
• LogD (pH = 7.4): 3.8729792
• Log P: 3.8732204
• Molar Refractivity: 105.4089 cm^3
• Polarizability: 39.203316 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -4.31
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4