1-(azocan-1-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 392104
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1nc(oc1CCC(=O)N1CCCCCCC1)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCCCCCC1)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c26-22(25-17-9-2-1-3-10-18-25)16-15-21-24-23-20(27-21)14-8-7-13-19-11-5-4-6-12-19/h4-6,11-12H,1-3,7-10,13-18H2
• InChIKey: BAIUCXGUNXQITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5736363
• LogD (pH = 7.4): 3.5736365
• Log P: 3.5736365
• Molar Refractivity: 108.2428 cm^3
• Polarizability: 41.13478 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -5.06
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 8