ethyl[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase ID: 497062
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n1c(noc1CC(C)C)CN(Cc1cc2c(c(c1)OC)OCO2)CC
• Canonical SMILES: CCN(Cc1cc(OC)c2c(c1)OCO2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H25N3O4/c1-5-21(10-16-19-17(25-20-16)6-12(2)3)9-13-7-14(22-4)18-15(8-13)23-11-24-18/h7-8,12H,5-6,9-11H2,1-4H3
• InChIKey: DPBAMXSOGGPPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC Traditional name: ethyl[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0398302
• LogD (pH = 7.4): 3.3421745
• Log P: 3.3477826
• Molar Refractivity: 94.536 cm^3
• Polarizability: 36.21905 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.91
• LOG S: -3.21
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 8