N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 699137
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: c1(nc(on1)CCCC(=O)NC[C@H]1NC[C@H](C1)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCCC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C18H23FN4O3/c1-25-15-6-3-2-5-14(15)18-22-17(26-23-18)8-4-7-16(24)21-11-13-9-12(19)10-20-13/h2-3,5-6,12-13,20H,4,7-11H2,1H3,(H,21,24)/t12-,13-/m0/s1
• InChIKey: PJZVGVARBRPMOJ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.683736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.453585
• LogD (pH = 7.4): 0.13280152
• Log P: 1.6186895
• Molar Refractivity: 104.7637 cm^3
• Polarizability: 36.55812 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -2.82
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 8