({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 712185
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)CC1CCCCO1
• InChI: InChI=1S/C17H22FN3O2/c1-21(11-14-7-4-5-9-22-14)12-17-19-16(20-23-17)10-13-6-2-3-8-15(13)18/h2-3,6,8,14H,4-5,7,9-12H2,1H3
• InChIKey: KGLLORHMBUMGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(oxan-2-ylmethyl)amine
• Synonyms: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0863497
• LogD (pH = 7.4): 3.0464642
• Log P: 3.0940485
• Molar Refractivity: 86.9622 cm^3
• Polarizability: 32.70287 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.42
• LOG S: -2.19
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6