N-[3-(1H-imidazol-1-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 776331
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1nc(oc1CCC(=O)NCCCn1cncc1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C21H27N5O2/c27-19(23-13-6-15-26-16-14-22-17-26)11-12-21-25-24-20(28-21)10-5-4-9-18-7-2-1-3-8-18/h1-3,7-8,14,16-17H,4-6,9-13,15H2,(H,23,27)
• InChIKey: KGPJUQRCXPGWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0445074
• LogD (pH = 7.4): 1.5086783
• Log P: 1.5773437
• Molar Refractivity: 108.808 cm^3
• Polarizability: 40.91496 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -5.43
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 12