1-(1,4-oxazepan-4-yl)-4-phenylbutane-1,2-dione

• ChemBase ID: 736789
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(N1CCCOCC1)C(=O)CCc1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCOCCC1)CCc1ccccc1
• InChI: InChI=1S/C15H19NO3/c17-14(8-7-13-5-2-1-3-6-13)15(18)16-9-4-11-19-12-10-16/h1-3,5-6H,4,7-12H2
• InChIKey: KRKJAHUOLNSRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-oxazepan-4-yl)-4-phenylbutane-1,2-dione
• IUPAC Traditional name: 1-(1,4-oxazepan-4-yl)-4-phenylbutane-1,2-dione
• Synonyms: 1-(1,4-oxazepan-4-yl)-1-oxo-4-phenyl-2-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.44767
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8266512
• LogD (pH = 7.4): 1.8266512
• Log P: 1.8266512
• Molar Refractivity: 72.8681 cm^3
• Polarizability: 28.14957 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -1.54
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4