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

• ChemBase ID: 431261
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c(oc(n1)CCC(=O)NCC(O)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC(CNC(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C21H23N3O3/c1-2-18(25)14-22-19(26)12-13-20-23-24-21(27-20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,25H,2,12-14H2,1H3,(H,22,26)
• InChIKey: RMBMXKCSJWIXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7582655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2403374
• LogD (pH = 7.4): 2.2403374
• Log P: 2.2403374
• Molar Refractivity: 114.5094 cm^3
• Polarizability: 41.386044 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -5.08
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7