2-(1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 837670
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1c(noc1C)C1CCN(C(=O)Cc2noc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Cc1noc2c1cccc2
• InChI: InChI=1S/C17H18N4O3/c1-11-18-17(20-23-11)12-6-8-21(9-7-12)16(22)10-14-13-4-2-3-5-15(13)24-19-14/h2-5,12H,6-10H2,1H3
• InChIKey: LDQHCWKRLDUEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 3-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.002637
• LogD (pH = 7.4): 2.002637
• Log P: 2.002637
• Molar Refractivity: 87.8563 cm^3
• Polarizability: 33.688313 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.89
• LOG S: -2.34
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 3