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

• ChemBase ID: 531079
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: n1c(noc1CN(Cc1ccccc1)CCc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C25H23N3O3/c1-3-7-19(8-4-1)13-14-28(16-20-9-5-2-6-10-20)17-24-26-25(27-31-24)21-11-12-22-23(15-21)30-18-29-22/h1-12,15H,13-14,16-18H2
• InChIKey: GTUNANOUOHKTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4898837
• LogD (pH = 7.4): 5.1957335
• Log P: 5.660423
• Molar Refractivity: 129.702 cm^3
• Polarizability: 46.183792 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.95
• LOG S: -3.03
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 8