3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 263032
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c1(nc(on1)CCC(=O)O)C1(NC(=O)C)CCCCCC1
• Canonical SMILES: OC(=O)CCc1onc(n1)C1(CCCCCC1)NC(=O)C
• InChI: InChI=1S/C14H21N3O4/c1-10(18)16-14(8-4-2-3-5-9-14)13-15-11(21-17-13)6-7-12(19)20/h2-9H2,1H3,(H,16,18)(H,19,20)
• InChIKey: SVABWIGQKHBHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD13195948
• PubChem SID: 164318942
• PubChem CID: 45792223

CALCULATED PROPERTIES

• Acid pKa: 4.080468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0037050943
• LogD (pH = 7.4): -1.7044241
• Log P: 1.4291468
• Molar Refractivity: 75.091 cm^3
• Polarizability: 28.650333 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.413

Product Information

• Purity: 95%