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

• ChemBase ID: 498262
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c12c(noc1CCN(C2)C(CSC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N2O3S/c1-11(9-23-2)19-6-5-14-13(8-19)17(18-22-14)12-3-4-15-16(7-12)21-10-20-15/h3-4,7,11H,5-6,8-10H2,1-2H3
• InChIKey: GAINHCCEARAJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-[1-(methylsulfanyl)propan-2-yl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-[1-(methylsulfanyl)propan-2-yl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[1-methyl-2-(methylthio)ethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18465343
• LogD (pH = 7.4): 1.957749
• Log P: 2.8756294
• Molar Refractivity: 91.416 cm^3
• Polarizability: 36.389553 Å^3
• Polar Surface Area: 47.73 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: 2.67
• LOG S: -2.2
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3