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

• ChemBase ID: 695780
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H](N)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)[C@H](N)C
• InChI: InChI=1S/C22H23N3O2/c1-15(23)22(26)25-13-12-19-18(14-25)21(24-27-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20H,12-14,23H2,1H3/t15-/m1/s1
• InChIKey: HJNKHEHJVISUHX-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12551735
• LogD (pH = 7.4): 1.5041633
• Log P: 2.5244052
• Molar Refractivity: 105.4479 cm^3
• Polarizability: 40.3031 Å^3
• Polar Surface Area: 72.36 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: -4.16
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4