benzyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(2-phenylethyl)amine

• ChemBase ID: 726547
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ccccc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1onc(n1)COc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H25N3O2/c1-4-10-21(11-5-1)16-17-28(18-22-12-6-2-7-13-22)19-25-26-24(27-30-25)20-29-23-14-8-3-9-15-23/h1-15H,16-20H2
• InChIKey: OACNCTFLGIDWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(2-phenylethyl)amine
• IUPAC Traditional name: benzyl({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(2-phenylethyl)amine
• Synonyms: N-benzyl-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.88
• LOG S: -3.53
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 3.989168
• LogD (pH = 7.4): 5.433972
• Log P: 5.618124
• Molar Refractivity: 119.1105 cm^3
• Polarizability: 45.56275 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0