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

• ChemBase ID: 741038
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c12c(noc1CCN(C2)C(CCSC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N2O3S/c1-12(6-8-24-2)20-7-5-15-14(10-20)18(19-23-15)13-3-4-16-17(9-13)22-11-21-16/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: SVUUCCCTDHFLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13277304
• LogD (pH = 7.4): 1.8624712
• Log P: 3.0914967
• Molar Refractivity: 96.1274 cm^3
• Polarizability: 38.23101 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -2.67
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4