({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(3-methoxyphenyl)ethyl]methylamine

• ChemBase ID: 723753
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(Cc1onc(n1)Cc1cccc(c1)F)C)C
• InChI: InChI=1S/C20H22FN3O2/c1-14(16-7-5-9-18(12-16)25-3)24(2)13-20-22-19(23-26-20)11-15-6-4-8-17(21)10-15/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: UXDHPIBTPANZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(3-methoxyphenyl)ethyl]methylamine
• IUPAC Traditional name: ({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(3-methoxyphenyl)ethyl]methylamine
• Synonyms: N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-methoxyphenyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Log P: 4.2973423
• Molar Refractivity: 99.6011 cm^3
• Polarizability: 37.449505 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1972332
• LogD (pH = 7.4): 4.2380357

供应商提供(Chembridge)

• Log P: 3.3
• LOG S: -3.19
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0