4-[(2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane

• ChemBase ID: 470086
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1c([nH]cc1CN1CCCOCC1)c1ccccc1
• Canonical SMILES: O1CCCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O/c1-2-5-13(6-3-1)15-16-11-14(17-15)12-18-7-4-9-19-10-8-18/h1-3,5-6,11H,4,7-10,12H2,(H,16,17)
• InChIKey: DWIGWQDEOYJCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[(2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane
• Synonyms: 4-[(2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02716191
• LogD (pH = 7.4): 1.4980623
• Log P: 1.743874
• Molar Refractivity: 86.0748 cm^3
• Polarizability: 29.958673 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -1.82
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3