1-(5-phenyl-1,2-oxazole-4-carbonyl)azepane

• ChemBase ID: 346377
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(C(=O)N2CCCCCC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C16H18N2O2/c19-16(18-10-6-1-2-7-11-18)14-12-17-20-15(14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2
• InChIKey: ROHDYLANRZVVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenyl-1,2-oxazole-4-carbonyl)azepane
• IUPAC Traditional name: 1-(5-phenyl-1,2-oxazole-4-carbonyl)azepane
• Synonyms: 1-[(5-phenylisoxazol-4-yl)carbonyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4979446
• LogD (pH = 7.4): 2.4979448
• Log P: 2.4979448
• Molar Refractivity: 78.1285 cm^3
• Polarizability: 30.429 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -2.43
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2