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

• ChemBase ID: 469937
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(noc1C(NC(=O)CCN1CCCCCCC1)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1onc(n1)c1ccccn1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-15(19-22-18(23-26-19)16-9-5-6-11-20-16)21-17(25)10-14-24-12-7-3-2-4-8-13-24/h5-6,9,11,15H,2-4,7-8,10,12-14H2,1H3,(H,21,25)
• InChIKey: RPSUXXKIWZEKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83638334
• LogD (pH = 7.4): 0.33847257
• Log P: 2.7196095
• Molar Refractivity: 110.7668 cm^3
• Polarizability: 38.9361 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -3.81
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6