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

• ChemBase ID: 507714
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(noc1CNC(=O)CCN1CCCCCCC1)c1cnccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1cccnc1)CCN1CCCCCCC1
• InChI: InChI=1S/C18H25N5O2/c24-16(8-12-23-10-4-2-1-3-5-11-23)20-14-17-21-18(22-25-17)15-7-6-9-19-13-15/h6-7,9,13H,1-5,8,10-12,14H2,(H,20,24)
• InChIKey: XNHAAIAAFOXHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.927552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7714399
• LogD (pH = 7.4): -0.6758633
• Log P: 1.8080006
• Molar Refractivity: 106.6449 cm^3
• Polarizability: 37.088776 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: 1.82
• LOG S: -3.26
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6