1-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 336156
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CCN(C(=O)C)CC1)c2
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-17(27)25-12-14-26(15-13-25)23(28)19-10-11-21-20(16-19)24-22(29-21)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16H,5,8-9,12-15H2,1H3
• InChIKey: FJFVULYWCONJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl}ethanone
• Synonyms: 5-[(4-acetyl-1-piperazinyl)carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.538412
• LogD (pH = 7.4): 2.5384135
• Log P: 2.5384135
• Molar Refractivity: 110.2808 cm^3
• Polarizability: 43.151573 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -3.74
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5