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

• ChemBase ID: 785583
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2oc(c(c2)C)C)CCC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H20N4O2/c1-12-10-14(23-13(12)2)11-22-9-5-7-16(22)18-20-17(21-24-18)15-6-3-4-8-19-15/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3
• InChIKey: AVUYCBAYAIFGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.75
• LOG S: -2.9
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 101.9067 cm^3
• Polarizability: 34.82045 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5845598
• LogD (pH = 7.4): 3.1330187
• Log P: 3.3882427