1-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-4-amine

• ChemBase ID: 851826
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(noc1c1ccccc1)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H18N4O/c15-12-7-4-9-18(10-8-12)14-16-13(19-17-14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2
• InChIKey: FBCHNVSSPQNPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-4-amine
• IUPAC Traditional name: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-4-amine
• Synonyms: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8291458
• LogD (pH = 7.4): -0.31979635
• Log P: 2.1914122
• Molar Refractivity: 86.1767 cm^3
• Polarizability: 28.693392 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.4
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 2