2-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-1,3-benzoxazole

• ChemBase ID: 572624
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1c(oc2c1cc(C(=O)N1CCN(CC1)C1CCCCC1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H29N3O2/c29-25(28-15-13-27(14-16-28)21-9-5-2-6-10-21)20-11-12-23-22(18-20)26-24(30-23)17-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,18,21H,2,5-6,9-10,13-17H2
• InChIKey: NLYDMBRSLPMOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-benzyl-5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7887813
• LogD (pH = 7.4): 3.5486188
• Log P: 4.2216525
• Molar Refractivity: 117.8218 cm^3
• Polarizability: 46.516457 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.56
• LOG S: -4.69
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4