N3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 820613
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(cc(no1)CNC(=O)C1CN(C(=O)N)CCC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C15H18N4O4/c16-15(21)19-5-1-3-10(9-19)14(20)17-8-11-7-13(23-18-11)12-4-2-6-22-12/h2,4,6-7,10H,1,3,5,8-9H2,(H2,16,21)(H,17,20)
• InChIKey: ZOPVVFPCJWNEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{[5-(2-furyl)-3-isoxazolyl]methyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47276682
• LogD (pH = 7.4): -0.47276694
• Log P: -0.47276664
• Molar Refractivity: 80.8198 cm^3
• Polarizability: 31.763382 Å^3
• Polar Surface Area: 114.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.37
• LOG S: -1.66
• Polar Surface Area: 114.6 Å^2
• Rotatable Bonds: 4