1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 367563
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 400.16477391
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1nnnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C22H20N6O2/c29-20(14-28-15-23-25-26-28)27-12-11-19-18(13-27)22(24-30-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,21H,11-14H2
• InChIKey: SUVZIXJSUMZBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 3-(diphenylmethyl)-5-(1H-tetrazol-1-ylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.933811
• LogD (pH = 7.4): 1.9338114
• Log P: 1.9338114
• Molar Refractivity: 124.5698 cm^3
• Polarizability: 41.60978 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.85
• LOG S: -3.57
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5