2-(1,2-benzoxazol-3-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase ID: 397284
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: n1c(onc1CCNC(=O)Cc1noc2c1cccc2)C1OCCC1
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H18N4O4/c22-16(10-12-11-4-1-2-5-13(11)24-20-12)18-8-7-15-19-17(25-21-15)14-6-3-9-23-14/h1-2,4-5,14H,3,6-10H2,(H,18,22)
• InChIKey: IDXZVTIQWXIQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.744224
• LogD (pH = 7.4): 1.744224
• Log P: 1.744224
• Molar Refractivity: 89.1014 cm^3
• Polarizability: 34.483147 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.51
• LOG S: -2.57
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6