N-[(2S)-1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl]acetamide

• ChemBase ID: 583890
• Molecular Formular: C17H17F2N3O3
• Molecular Mass: 349.3319864
• Monoisotopic Mass: 349.12379786
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](NC(=O)C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H17F2N3O3/c1-9(20-10(2)23)17(24)22-6-5-15-12(8-22)16(21-25-15)11-3-4-13(18)14(19)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23)/t9-/m0/s1
• InChIKey: QCIYFBRFXKCGRT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl]acetamide
• Synonyms: N-{(1S)-2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-methyl-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.817612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0192306
• LogD (pH = 7.4): 1.0192163
• Log P: 1.0192311
• Molar Refractivity: 86.1058 cm^3
• Polarizability: 33.115692 Å^3
• Polar Surface Area: 75.44 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: 0.77
• LOG S: -3.08
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3