1-(1,2-oxazinan-2-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 332518
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1c(oc(n1)CCC(=O)N1OCCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCO1)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-20(24-14-4-5-15-26-24)13-12-19-22-23-21(27-19)18-10-8-17(9-11-18)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-15H2
• InChIKey: UHGSTEKGRZHEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazinan-2-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-(1,2-oxazinan-2-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 2-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7719185
• LogD (pH = 7.4): 2.7719185
• Log P: 2.7719185
• Molar Refractivity: 113.0622 cm^3
• Polarizability: 40.7267 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.65
• LOG S: -5.13
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5