1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}azepane

• ChemBase ID: 382706
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-22(26-10-6-1-2-7-11-26)20-18-28-21(23-20)17-25-14-12-24(13-15-25)16-19-8-4-3-5-9-19/h3-5,8-9,18H,1-2,6-7,10-17H2
• InChIKey: LBKAHGQOHSEGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}azepane
• IUPAC Traditional name: 1-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}azepane
• Synonyms: 1-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35576448
• LogD (pH = 7.4): 2.0431316
• Log P: 2.4800706
• Molar Refractivity: 110.5426 cm^3
• Polarizability: 42.430927 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -1.21
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5