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

• ChemBase ID: 777333
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c12c(noc2CCN(C(=O)[C@@H](c2ccccc2)N)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@@H](c1ccccc1)N
• InChI: InChI=1S/C20H18FN3O2/c21-15-8-4-7-14(11-15)19-16-12-24(10-9-17(16)26-23-19)20(25)18(22)13-5-2-1-3-6-13/h1-8,11,18H,9-10,12,22H2/t18-/m1/s1
• InChIKey: WNOAGVXOZTVSEJ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethanone
• Synonyms: (1R)-2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxo-1-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2549321
• LogD (pH = 7.4): 1.9285039
• Log P: 2.4253476
• Molar Refractivity: 96.3096 cm^3
• Polarizability: 37.711525 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.74
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3