N'-(adamantan-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide

• ChemBase ID: 693662
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(nc(on1)CCNC(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)c1ncccc1
• Canonical SMILES: O=C(CC(=O)NC12CC3CC(C2)CC(C1)C3)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C22H27N5O3/c28-18(24-6-4-20-25-21(27-30-20)17-3-1-2-5-23-17)10-19(29)26-22-11-14-7-15(12-22)9-16(8-14)13-22/h1-3,5,14-16H,4,6-13H2,(H,24,28)(H,26,29)
• InChIKey: ODOVFZKNRODYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(adamantan-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• IUPAC Traditional name: N'-(adamantan-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• Synonyms: N-1-adamantyl-N'-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8524275
• LogD (pH = 7.4): 1.8524253
• Log P: 1.8524275
• Molar Refractivity: 120.1797 cm^3
• Polarizability: 42.714348 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -3.16
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7