N-[(3S)-2-oxooxolan-3-yl]octanamide

• ChemBase ID: 5558
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: CCCCCCCC(=O)N[C@@H]1C(=O)OCC1
• Canonical SMILES: CCCCCCCC(=O)N[C@H]1CCOC1=O
• InChI: InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: JKEJEOJPJVRHMQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxooxolan-3-yl]octanamide
• IUPAC Traditional name: N-[(3S)-2-oxooxolan-3-yl]octanamide
• Synonyms: N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE

Database IDs

• PubChem SID: 99444399; 160968986
• PubChem CID: 6914579

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.706474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8410349
• LogD (pH = 7.4): 1.8410335
• Log P: 1.8410354
• Molar Refractivity: 60.4899 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -2.44
• Solubility (Water): 8.33e-01 g/l

DETAILS

DrugBank - DB07928

Drug information: experimental