1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 373304
• Molecular Formular: C20H17ClN2O2S
• Molecular Mass: 384.87918
• Monoisotopic Mass: 384.06992647
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C20H17ClN2O2S/c21-15-8-6-14(7-9-15)20-17-12-23(11-10-18(17)25-22-20)19(24)13-26-16-4-2-1-3-5-16/h1-9H,10-13H2
• InChIKey: VPRVZTMBKDDJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: 3-(4-chlorophenyl)-5-[(phenylthio)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.794647
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8658488
• LogD (pH = 7.4): 3.865849
• Log P: 3.865849
• Molar Refractivity: 105.5858 cm^3
• Polarizability: 41.447063 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -5.0
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4