2-(1,2-benzoxazol-3-yl)-1-[4-(9H-purin-6-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 865834
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c12c(N3CCN(C(=O)Cc4noc5c4cccc5)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1noc2c1cccc2
• InChI: InChI=1S/C18H17N7O2/c26-15(9-13-12-3-1-2-4-14(12)27-23-13)24-5-7-25(8-6-24)18-16-17(20-10-19-16)21-11-22-18/h1-4,10-11H,5-9H2,(H,19,20,21,22)
• InChIKey: UQSSHYKLFMOKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-[4-(9H-purin-6-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-[4-(9H-purin-6-yl)piperazin-1-yl]ethanone
• Synonyms: 6-[4-(1,2-benzisoxazol-3-ylacetyl)piperazin-1-yl]-9H-purine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -3.94
• Polar Surface Area: 104.04 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.839063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97505534
• LogD (pH = 7.4): 1.0788639
• Log P: 1.0835844
• Molar Refractivity: 98.7684 cm^3
• Polarizability: 37.974674 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 3