2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase ID: 732141
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c(noc1CCNC(=O)CC1c2c(CC1)cccc2)c1cnccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-18(12-15-8-7-14-4-1-2-6-17(14)15)22-11-9-19-23-20(24-26-19)16-5-3-10-21-13-16/h1-6,10,13,15H,7-9,11-12H2,(H,22,25)
• InChIKey: KVDDANLLPJCXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.83972
• LogD (pH = 7.4): 2.8454325
• Log P: 2.845506
• Molar Refractivity: 108.9824 cm^3
• Polarizability: 37.70646 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.25
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6