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

• ChemBase ID: 482667
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H](Cc1nc[nH]c1)N)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C18H18FN5O2/c19-12-3-1-2-11(6-12)17-14-9-24(5-4-16(14)26-23-17)18(25)15(20)7-13-8-21-10-22-13/h1-3,6,8,10,15H,4-5,7,9,20H2,(H,21,22)/t15-/m0/s1
• InChIKey: OYQIJEFOYHEQLP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.059697
• LogD (pH = 7.4): 0.04786972
• Log P: 0.6253623
• Molar Refractivity: 93.4416 cm^3
• Polarizability: 36.398 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.33
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 4