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

• ChemBase ID: 424821
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1nc(oc1CCC(=O)NC(C)C)CCCCc1ccccc1
• Canonical SMILES: CC(NC(=O)CCc1nnc(o1)CCCCc1ccccc1)C
• InChI: InChI=1S/C18H25N3O2/c1-14(2)19-16(22)12-13-18-21-20-17(23-18)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,19,22)
• InChIKey: UCXLAHWKRBCTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3838398
• LogD (pH = 7.4): 2.38384
• Log P: 2.38384
• Molar Refractivity: 91.1695 cm^3
• Polarizability: 34.49935 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -4.76
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8