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

• ChemBase ID: 790615
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(C(=O)NC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15(22(26)23-2)25-13-12-20-19(14-25)21(24-27-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,23,26)
• InChIKey: DFABSUQYNLLUAK-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]propanamide
• IUPAC Traditional name: N-methyl-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• Synonyms: 2-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.349055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7779398
• LogD (pH = 7.4): 3.0439606
• Log P: 3.154158
• Molar Refractivity: 106.538 cm^3
• Polarizability: 43.087128 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: 3.07
• LOG S: -4.46
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4