2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)azepane hydrochloride

• ChemBase ID: 242910
• Molecular Formular: C15H26ClN3O
• Molecular Mass: 299.83944
• Monoisotopic Mass: 299.17644015
• SMILES: n1c(onc1C1CCCCCC1)C1NCCCCC1.Cl
• Canonical SMILES: C1CCCC(CC1)c1noc(n1)C1CCCCCN1.Cl
• InChI: InChI=1S/C15H25N3O.ClH/c1-2-5-9-12(8-4-1)14-17-15(19-18-14)13-10-6-3-7-11-16-13;/h12-13,16H,1-11H2;1H
• InChIKey: BAACZHQYZYYOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)azepane hydrochloride
• IUPAC Traditional name: 2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)azepane hydrochloride
• Synonyms: 2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)azepane hydrochloride

Database IDs

• MDL Number: MFCD22578542
• PubChem SID: 164298820
• PubChem CID: 71757111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8353429
• LogD (pH = 7.4): 3.451176
• Log P: 3.782465
• Molar Refractivity: 76.165 cm^3
• Polarizability: 29.362892 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.353

Product Information

• Purity: 95%