3-(2H-1,3-benzodioxol-5-yl)-5-(thian-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 580114
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: c12c(noc1CCN(C2)C1CCSCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: S1CCC(CC1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O3S/c1-2-16-17(22-11-21-16)9-12(1)18-14-10-20(6-3-15(14)23-19-18)13-4-7-24-8-5-13/h1-2,9,13H,3-8,10-11H2
• InChIKey: KOCPECQKLHCSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(thian-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(thian-4-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.51584464
• LogD (pH = 7.4): 1.1852623
• Log P: 2.5193455
• Molar Refractivity: 94.3244 cm^3
• Polarizability: 37.50329 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -2.6
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 2