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

• ChemBase ID: 446134
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: c12c(noc1CCN(C2)C1CCSC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1SCC(C1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O3S/c1-2-15-16(21-10-20-15)7-11(1)17-13-8-19(12-4-6-23-9-12)5-3-14(13)22-18-17/h1-2,7,12H,3-6,8-10H2
• InChIKey: COCGRSJNZCHDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32118577
• LogD (pH = 7.4): 1.4528885
• Log P: 2.3034782
• Molar Refractivity: 89.613 cm^3
• Polarizability: 35.662643 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: 2.18
• LOG S: -2.27
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 2