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

• ChemBase ID: 598630
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: c12c(noc1CCN(C2)C1Cc2c(C1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O2/c1-25-19-8-4-7-17(13-19)22-20-14-24(10-9-21(20)26-23-22)18-11-15-5-2-3-6-16(15)12-18/h2-8,13,18H,9-12,14H2,1H3
• InChIKey: UAFCBAPCOIPRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7703671
• LogD (pH = 7.4): 2.336616
• Log P: 3.9985704
• Molar Refractivity: 102.915 cm^3
• Polarizability: 40.285217 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -4.15
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 2