1-benzyl-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 393498
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c12c(noc1CCN(C2)Cc1n(nnn1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1nnnc1CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-3-7-16(8-4-1)13-27-20(22-24-25-27)15-26-12-11-19-18(14-26)21(23-28-19)17-9-5-2-6-10-17/h1-10H,11-15H2
• InChIKey: QSZDLAJOKNFGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-benzyl-5-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,3,4-tetrazole
• Synonyms: 5-[(1-benzyl-1H-tetrazol-5-yl)methyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.492854
• LogD (pH = 7.4): 2.9351194
• Log P: 2.9450305
• Molar Refractivity: 120.1332 cm^3
• Polarizability: 41.35732 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.57
• LOG S: -3.1
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5