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

• ChemBase ID: 341953
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: n1nc(oc1CCC(=O)NC1CC(OCC1)(C)C)CCCCc1ccccc1
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-22(2)16-18(14-15-27-22)23-19(26)12-13-21-25-24-20(28-21)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,23,26)
• InChIKey: IOPSNWKFRQATNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2687948
• LogD (pH = 7.4): 2.2687948
• Log P: 2.2687948
• Molar Refractivity: 109.5346 cm^3
• Polarizability: 41.834797 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -5.72
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9