2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 616105
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc(on2)COC)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O3/c1-23-10-14-18-13(20-24-14)9-22-8-4-6-12(22)16-19-15(21-25-16)11-5-2-3-7-17-11/h2-3,5,7,12H,4,6,8-10H2,1H3
• InChIKey: DMHJSMRMPXCBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 2-[5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-pyrrolidinyl)-1,2,4-oxadiazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8720008
• LogD (pH = 7.4): 1.949432
• Log P: 1.9505142
• Molar Refractivity: 100.3458 cm^3
• Polarizability: 33.978867 Å^3
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.73
• LOG S: -1.31
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 6