3-(3,4-difluorophenyl)-N,N-diethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide

• ChemBase ID: 608213
• Molecular Formular: C16H19F2N3O3S
• Molecular Mass: 371.4021664
• Monoisotopic Mass: 371.11151892
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1cc(c(cc1)F)F)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C16H19F2N3O3S/c1-3-20(4-2)25(22,23)21-8-7-15-12(10-21)16(19-24-15)11-5-6-13(17)14(18)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: VQXRBIOJEWKWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-N,N-diethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-N,N-diethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-sulfonamide
• Synonyms: 3-(3,4-difluorophenyl)-N,N-diethyl-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7557014
• LogD (pH = 7.4): 1.7557025
• Log P: 1.7557025
• Molar Refractivity: 90.4747 cm^3
• Polarizability: 35.678226 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -2.62
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3