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

• ChemBase ID: 611238
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c12c(noc1CCN(C2)CCc1nnn[nH]1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)CCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-3-7-16(8-4-1)21(17-9-5-2-6-10-17)22-18-15-28(13-11-19(18)29-25-22)14-12-20-23-26-27-24-20/h1-10,21H,11-15H2,(H,23,24,26,27)
• InChIKey: JXARMUGJEVDJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.674082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93649465
• LogD (pH = 7.4): 1.1150839
• Log P: 0.98087573
• Molar Refractivity: 114.2227 cm^3
• Polarizability: 41.754097 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.74
• LOG S: -3.35
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6