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

• ChemBase ID: 553654
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(onc1CCOC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C15H20N4O2/c1-20-10-7-14-17-15(21-18-14)11-19-9-4-6-13(19)12-5-2-3-8-16-12/h2-3,5,8,13H,4,6-7,9-11H2,1H3
• InChIKey: PPSPVWJTLBYCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 79.5408 cm^3
• Polarizability: 30.287067 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0340884
• LogD (pH = 7.4): 1.5532326
• Log P: 1.5661832

供应商提供(Chembridge)

• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 0.52
• LOG S: 0.54