N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 482924
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(onc1CNC(=O)c1c(N2CCCC2)cccc1)c1occc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O3/c23-17(13-6-1-2-7-14(13)22-9-3-4-10-22)19-12-16-20-18(25-21-16)15-8-5-11-24-15/h1-2,5-8,11H,3-4,9-10,12H2,(H,19,23)
• InChIKey: LLSQHYHZTWMZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-yl)benzamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6870358
• LogD (pH = 7.4): 2.6875298
• Log P: 2.687536
• Molar Refractivity: 104.2346 cm^3
• Polarizability: 34.674255 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -3.94
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5