N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 400346
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1c2OCCc2ccc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C18H16N4O3/c1-11(18-21-16(22-25-18)13-5-3-8-19-10-13)20-17(23)14-6-2-4-12-7-9-24-15(12)14/h2-6,8,10-11H,7,9H2,1H3,(H,20,23)
• InChIKey: LWULGWYZBRFQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1752203
• LogD (pH = 7.4): 2.1809208
• Log P: 2.1809943
• Molar Refractivity: 102.1097 cm^3
• Polarizability: 34.506207 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -3.5
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4