N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide

• ChemBase ID: 754836
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(noc1CCNC(=O)C1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCO1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-16(13-7-4-10-21-13)17-9-8-15-18-14(19-22-15)11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,20)
• InChIKey: DGYBXTGHRGRHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide
• Synonyms: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.506642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7986063
• LogD (pH = 7.4): 1.7986063
• Log P: 1.7986063
• Molar Refractivity: 81.7037 cm^3
• Polarizability: 30.88672 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.83
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6