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

• ChemBase ID: 367078
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: n1nc(oc1CCC(=O)NCC(O)CC)CCCCc1ccccc1
• Canonical SMILES: CCC(CNC(=O)CCc1nnc(o1)CCCCc1ccccc1)O
• InChI: InChI=1S/C19H27N3O3/c1-2-16(23)14-20-17(24)12-13-19-22-21-18(25-19)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,16,23H,2,6-7,10-14H2,1H3,(H,20,24)
• InChIKey: GKUNYBQUSPHCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8594524
• LogD (pH = 7.4): 1.8594524
• Log P: 1.8594524
• Molar Refractivity: 97.2372 cm^3
• Polarizability: 36.972126 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -4.58
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 10