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

• ChemBase ID: 654373
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](N)CCC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)N
• InChI: InChI=1S/C23H25N3O2/c1-2-6-20(24)23(27)26-14-13-21-19(15-26)22(25-28-21)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-12,20H,2,6,13-15,24H2,1H3/t20-/m0/s1
• InChIKey: UANLOQGSIFTOBT-FQEVSTJZSA-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]pentan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pentan-1-one
• Synonyms: (2S)-1-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-1-oxopentan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8497885
• LogD (pH = 7.4): 2.4623642
• Log P: 3.5292969
• Molar Refractivity: 110.4904 cm^3
• Polarizability: 45.01434 Å^3
• Polar Surface Area: 72.36 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: 3.46
• LOG S: -4.89
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5