2-[methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol

• ChemBase ID: 500566
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c(onc1CCc1ccccc1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-23(14-18(24)17-10-6-3-7-11-17)15-20-21-19(22-25-20)13-12-16-8-4-2-5-9-16/h2-11,18,24H,12-15H2,1H3
• InChIKey: CFJSXRUFALWMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC Traditional name: 2-[methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethanol
• Synonyms: 2-(methyl{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4826238
• LogD (pH = 7.4): 3.6428473
• Log P: 3.724966
• Molar Refractivity: 99.0662 cm^3
• Polarizability: 37.657104 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -3.43
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8