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

• ChemBase ID: 313796
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(onc1CNC(=O)c1cc(C2CNCCC2)ccc1)c1occc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c24-18(14-5-1-4-13(10-14)15-6-2-8-20-11-15)21-12-17-22-19(26-23-17)16-7-3-9-25-16/h1,3-5,7,9-10,15,20H,2,6,8,11-12H2,(H,21,24)
• InChIKey: ADVWZERKIQRONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0931358
• LogD (pH = 7.4): -0.25117177
• Log P: 2.2416031
• Molar Refractivity: 107.609 cm^3
• Polarizability: 36.80918 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.87
• LOG S: -3.37
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 5