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

• ChemBase ID: 733268
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C26H27N3O4/c1-29(17-19-9-12-22(13-10-19)32-21-7-5-4-6-8-21)18-26-27-25(28-33-26)16-20-11-14-23(30-2)24(15-20)31-3/h4-15H,16-18H2,1-3H3
• InChIKey: JFMIGADYSYWHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(4-phenoxyphenyl)methyl]amine
• IUPAC Traditional name: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(4-phenoxyphenyl)methyl]amine
• Synonyms: 1-[3-(3,4-dimethoxybenzyl)-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): 4.103895
• LogD (pH = 7.4): 4.9632597
• Log P: 4.9992847
• Molar Refractivity: 127.6699 cm^3
• Polarizability: 48.791813 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.92
• LOG S: -3.84
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 8