5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 506562
• Molecular Formular: C17H16FN5O3
• Molecular Mass: 357.3390432
• Monoisotopic Mass: 357.12371762
• SMILES: c12c(noc1CCN(C2)Cc1nc(no1)C(=O)NC)c1cc(F)ccc1
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H16FN5O3/c1-19-17(24)16-20-14(26-22-16)9-23-6-5-13-12(8-23)15(21-25-13)10-3-2-4-11(18)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,19,24)
• InChIKey: XYFJMIXZNJWZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.636035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4116496
• LogD (pH = 7.4): 1.685118
• Log P: 1.6900048
• Molar Refractivity: 92.5125 cm^3
• Polarizability: 34.489532 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.84
• LOG S: -2.52
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 4