ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase ID: 556134
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(noc1C)CN(Cc1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-20(11-17-18-14(4)22-19-17)10-15-7-6-8-16(9-15)21-12-13(2)3/h6-9H,2,5,10-12H2,1,3-4H3
• InChIKey: XYRPSNJICGGIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC Traditional name: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• Synonyms: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7385454
• LogD (pH = 7.4): 3.2369962
• Log P: 3.2490792
• Molar Refractivity: 88.4373 cm^3
• Polarizability: 33.479614 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -2.94
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8