5-[3-(methylsulfanyl)propyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 333941
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c12c(noc1CCN(C2)CCCSC)c1ccccc1
• Canonical SMILES: CSCCCN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C16H20N2OS/c1-20-11-5-9-18-10-8-15-14(12-18)16(17-19-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
• InChIKey: RADGJPWTBPGJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methylsulfanyl)propyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-[3-(methylsulfanyl)propyl]-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-[3-(methylthio)propyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13503614
• LogD (pH = 7.4): 1.8767058
• Log P: 3.0516882
• Molar Refractivity: 85.9417 cm^3
• Polarizability: 33.960793 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -3.21
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4