2-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-3-methoxyphenol

• ChemBase ID: 835633
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: n1c(onc1COC)CN(Cc1c(O)cccc1OC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1c(O)cccc1OC)CC
• InChI: InChI=1S/C15H21N3O4/c1-4-18(9-15-16-14(10-20-2)17-22-15)8-11-12(19)6-5-7-13(11)21-3/h5-7,19H,4,8-10H2,1-3H3
• InChIKey: ORNLUSVRUPLLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-3-methoxyphenol
• IUPAC Traditional name: 2-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-3-methoxyphenol
• Synonyms: 2-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.701953
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7540034
• LogD (pH = 7.4): 1.7010411
• Log P: 1.7745236
• Molar Refractivity: 83.4269 cm^3
• Polarizability: 31.45615 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.79
• LOG S: -0.52
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 8