3-(azocan-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase ID: 675323
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(noc1CCNC(=O)CCN1CCCCCCC1)c1cnccc1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H27N5O2/c25-17(9-14-24-12-4-2-1-3-5-13-24)21-11-8-18-22-19(23-26-18)16-7-6-10-20-15-16/h6-7,10,15H,1-5,8-9,11-14H2,(H,21,25)
• InChIKey: ROYFDNWASCBPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -3.32

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.40976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6050261
• LogD (pH = 7.4): -0.6723263
• Log P: 1.998781
• Molar Refractivity: 111.3443 cm^3
• Polarizability: 38.92893 Å^3
• Polar Surface Area: 84.15 Å^2