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

• ChemBase ID: 559852
• Molecular Formular: C20H18N2O2S
• Molecular Mass: 350.43412
• Monoisotopic Mass: 350.10889883
• SMILES: c12c(noc2CCN(C(=O)c2c(SC)cccc2)C1)c1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H18N2O2S/c1-25-18-10-6-5-9-15(18)20(23)22-12-11-17-16(13-22)19(21-24-17)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
• InChIKey: SSVZFGQDXSELOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7527375
• LogD (pH = 7.4): 3.7527378
• Log P: 3.7527378
• Molar Refractivity: 101.805 cm^3
• Polarizability: 39.377445 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -4.54
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2