N-[3-(1,4-oxazepane-4-carbonyl)phenyl]pentanamide

• ChemBase ID: 453895
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1CCCOCC1)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N1CCOCCC1
• InChI: InChI=1S/C17H24N2O3/c1-2-3-8-16(20)18-15-7-4-6-14(13-15)17(21)19-9-5-11-22-12-10-19/h4,6-7,13H,2-3,5,8-12H2,1H3,(H,18,20)
• InChIKey: OUHCHIUFHMZOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,4-oxazepane-4-carbonyl)phenyl]pentanamide
• IUPAC Traditional name: N-[3-(1,4-oxazepane-4-carbonyl)phenyl]pentanamide
• Synonyms: N-[3-(1,4-oxazepan-4-ylcarbonyl)phenyl]pentanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9400809
• Log P: 1.9400811
• Molar Refractivity: 87.5616 cm^3
• Polarizability: 32.742348 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.826886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.940081

供应商提供(Chembridge)

• Log P: 1.72
• LOG S: -2.89
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1