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

• ChemBase ID: 436465
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(noc1CCN(C2)CC(=O)NCC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-23-21(26)15-25-13-12-20-19(14-25)22(24-27-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,26)
• InChIKey: UVMFMWWVDZEENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• IUPAC Traditional name: N-ethyl-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-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7725282
• LogD (pH = 7.4): 2.8724499
• Log P: 2.9422019
• Molar Refractivity: 106.7927 cm^3
• Polarizability: 43.08713 Å^3
• Polar Surface Area: 58.37 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: 3.25
• LOG S: -4.61
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5