1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}azepane

• ChemBase ID: 756330
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCCCCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C17H23NO2/c1-14(2)13-20-16-10-6-5-9-15(16)17(19)18-11-7-3-4-8-12-18/h5-6,9-10H,1,3-4,7-8,11-13H2,2H3
• InChIKey: GLATVOCQXCMWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}azepane
• IUPAC Traditional name: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}azepane
• Synonyms: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3831127
• LogD (pH = 7.4): 3.383113
• Log P: 3.383113
• Molar Refractivity: 81.5807 cm^3
• Polarizability: 31.284481 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.75
• LOG S: -4.4
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4