N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase ID: 461474
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(nc(on1)CCCC(=O)NCc1n(cnc1)CC)c1occc1
• Canonical SMILES: CCn1cncc1CNC(=O)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H19N5O3/c1-2-21-11-17-9-12(21)10-18-14(22)6-3-7-15-19-16(20-24-15)13-5-4-8-23-13/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,22)
• InChIKey: HLARTVHCMKYIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50172246
• LogD (pH = 7.4): 1.0365874
• Log P: 1.0727748
• Molar Refractivity: 98.2202 cm^3
• Polarizability: 33.08069 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -1.95
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 8