(2S)-2-amino-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 842541
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](N)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)[C@@H](N)C
• InChI: InChI=1S/C21H21N3O2/c1-14(22)21(25)24-12-11-19-18(13-24)20(23-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14H,11-13,22H2,1H3/t14-/m0/s1
• InChIKey: LIZXKSPCIHVWDC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• Synonyms: (2S)-1-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.3654 cm^3
• Polarizability: 41.3209 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08771642
• LogD (pH = 7.4): 1.5419642
• Log P: 2.562206

供应商提供(Chembridge)

• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.78