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

• ChemBase ID: 629499
• Molecular Formular: C15H18N6O3
• Molecular Mass: 330.34182
• Monoisotopic Mass: 330.14403847
• SMILES: c1(nc(on1)CCCC(=O)NCCn1nnc(c1)C)c1occc1
• Canonical SMILES: O=C(NCCn1nnc(c1)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H18N6O3/c1-11-10-21(20-18-11)8-7-16-13(22)5-2-6-14-17-15(19-24-14)12-4-3-9-23-12/h3-4,9-10H,2,5-8H2,1H3,(H,16,22)
• InChIKey: KODSJBOQHNRLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90654254
• LogD (pH = 7.4): 0.906548
• Log P: 0.9065481
• Molar Refractivity: 107.0709 cm^3
• Polarizability: 32.24605 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.16
• LOG S: -3.06
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 8