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

• ChemBase ID: 827706
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c22-20(25)21(26)24-12-11-17-16(13-24)19(23-27-17)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18H,11-13H2,(H2,22,25)
• InChIKey: RUQBSUSKWRQXBK-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]-2-oxoacetamide
• IUPAC Traditional name: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoacetamide
• Synonyms: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0324218
• LogD (pH = 7.4): 2.0324228
• Log P: 2.0324223
• Molar Refractivity: 101.2114 cm^3
• Polarizability: 38.149002 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.06
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4