4-phenyl-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}azepane

• ChemBase ID: 395375
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc(on1)CN1CCC(c2ccccc2)CCC1)c1nccnc1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-5-15(6-3-1)16-7-4-11-24(12-8-16)14-18-22-19(23-25-18)17-13-20-9-10-21-17/h1-3,5-6,9-10,13,16H,4,7-8,11-12,14H2
• InChIKey: SEDSEJPZSPMJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}azepane
• IUPAC Traditional name: 4-phenyl-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}azepane
• Synonyms: 4-phenyl-1-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26783141
• LogD (pH = 7.4): 2.0540156
• Log P: 2.8475518
• Molar Refractivity: 106.6557 cm^3
• Polarizability: 37.146713 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.42
• LOG S: -2.54
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4