5-methyl-2-[4-(methylsulfanyl)phenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole

• ChemBase ID: 455465
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(n2nccc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C18H20N4OS/c1-13-17(12-21-10-15(11-21)22-9-3-8-19-22)20-18(23-13)14-4-6-16(24-2)7-5-14/h3-9,15H,10-12H2,1-2H3
• InChIKey: DCQJMNBUCSNJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[4-(methylsulfanyl)phenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole
• IUPAC Traditional name: 5-methyl-2-[4-(methylsulfanyl)phenyl]-4-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole
• Synonyms: 5-methyl-2-[4-(methylthio)phenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3506374
• LogD (pH = 7.4): 2.8943164
• Log P: 2.9083776
• Molar Refractivity: 118.4917 cm^3
• Polarizability: 37.715775 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.21
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5