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

• ChemBase ID: 600239
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: c12c(noc1CCN(C2)C1Cc2c(C1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O3/c1-2-4-15-10-17(9-14(15)3-1)24-8-7-19-18(12-24)22(23-27-19)16-5-6-20-21(11-16)26-13-25-20/h1-6,11,17H,7-10,12-13H2
• InChIKey: UMTDQKNIBBMIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5977299
• LogD (pH = 7.4): 2.2081587
• Log P: 3.7794752
• Molar Refractivity: 102.2187 cm^3
• Polarizability: 40.202274 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: 3.48
• LOG S: -3.64
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 2