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

• ChemBase ID: 330147
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(noc1CCN(C2)CC(=O)NC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-22-20(25)14-24-12-11-19-18(13-24)21(23-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,25)
• InChIKey: DKMSFYJXLQIBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.335265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.460903
• LogD (pH = 7.4): 2.522552
• Log P: 2.585394
• Molar Refractivity: 102.0441 cm^3
• Polarizability: 41.24047 Å^3
• Polar Surface Area: 58.37 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: 2.72
• LOG S: -4.06
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4