4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-indol-1-yl)propan-2-yl]butanamide

• ChemBase ID: 359115
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc(on1)CCCC(=O)NC(Cn1ccc2c1cccc2)C)c1occc1
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-15(14-25-12-11-16-6-2-3-7-17(16)25)22-19(26)9-4-10-20-23-21(24-28-20)18-8-5-13-27-18/h2-3,5-8,11-13,15H,4,9-10,14H2,1H3,(H,22,26)
• InChIKey: PPVIJRLYXXMWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6317325
• LogD (pH = 7.4): 3.6317325
• Log P: 3.6317325
• Molar Refractivity: 115.621 cm^3
• Polarizability: 41.489994 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.6
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 8