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

• ChemBase ID: 602213
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(noc1CCN(C2)CC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c22-19(25)14-24-12-11-18-17(13-24)21(23-26-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20H,11-14H2,(H2,22,25)
• InChIKey: WBGNRAGKDWAEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• IUPAC Traditional name: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• Synonyms: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8586191
• LogD (pH = 7.4): 2.3135414
• Log P: 2.3239172
• Molar Refractivity: 101.2299 cm^3
• Polarizability: 38.38336 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.73
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5