1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]azepane-2-carboxamide

• ChemBase ID: 391193
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(onc1CCNC(=O)C1N(C)CCCCC1)c1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-22-13-7-3-6-10-15(22)17(23)19-12-11-16-20-18(24-21-16)14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23)
• InChIKey: CHKGSPGALBTFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]azepane-2-carboxamide
• Synonyms: 1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20343097
• LogD (pH = 7.4): 1.990614
• Log P: 2.7962403
• Molar Refractivity: 103.8203 cm^3
• Polarizability: 36.1361 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -3.51
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5