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

• ChemBase ID: 862780
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: n1c(onc1CNC(=O)c1oc(cc1)CN1CCCC1)c1occc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H18N4O4/c22-16(13-6-5-12(24-13)11-21-7-1-2-8-21)18-10-15-19-17(25-20-15)14-4-3-9-23-14/h3-6,9H,1-2,7-8,10-11H2,(H,18,22)
• InChIKey: SEMSGJCRSBOPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.513427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0321873
• LogD (pH = 7.4): 0.7268755
• Log P: 1.3483362
• Molar Refractivity: 100.6171 cm^3
• Polarizability: 33.82009 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.77
• LOG S: -2.35
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 6