3-(diphenylmethyl)-5-(propane-2-sulfonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 422089
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)C(c1ccccc1)c1ccccc1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O3S/c1-16(2)28(25,26)24-14-13-20-19(15-24)22(23-27-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,21H,13-15H2,1-2H3
• InChIKey: PRRHNIOZSHCLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethyl)-5-(propane-2-sulfonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(diphenylmethyl)-5-(propane-2-sulfonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(diphenylmethyl)-5-(isopropylsulfonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4525707
• LogD (pH = 7.4): 3.452571
• Log P: 3.452571
• Molar Refractivity: 110.6103 cm^3
• Polarizability: 42.875717 Å^3
• Polar Surface Area: 63.41 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: 3.02
• LOG S: -5.16
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3