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

• ChemBase ID: 452696
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: n1c(noc1CN(Cc1ccc(Oc2ccccc2)cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H21N3O4/c1-27(14-17-7-10-20(11-8-17)30-19-5-3-2-4-6-19)15-23-25-24(26-31-23)18-9-12-21-22(13-18)29-16-28-21/h2-13H,14-16H2,1H3
• InChIKey: LYOUOBOULSVDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7529216
• LogD (pH = 7.4): 5.0088687
• Log P: 5.115774
• Molar Refractivity: 126.5752 cm^3
• Polarizability: 45.14384 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.95
• LOG S: -3.22
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 7