2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase ID: 769383
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C16H21N3O3/c1-19(9-12-7-4-8-13(21-2)15(12)20)10-14-17-16(22-18-14)11-5-3-6-11/h4,7-8,11,20H,3,5-6,9-10H2,1-2H3
• InChIKey: LUZDRXBAAQUDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• IUPAC Traditional name: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• Synonyms: 2-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.1729534
• LogD (pH = 7.4): 2.7656348
• Log P: 2.7897458
• Molar Refractivity: 84.2251 cm^3
• Polarizability: 31.778267 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.192291
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.5
• LOG S: -1.69
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1