benzyl({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase ID: 580430
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N2O2/c1-4-24-20-13-9-8-12-18(20)21-22-19(16(2)25-21)15-23(3)14-17-10-6-5-7-11-17/h5-13H,4,14-15H2,1-3H3
• InChIKey: NLXAKALIBPONIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC Traditional name: benzyl({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• Synonyms: N-benzyl-1-[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.212822
• LogD (pH = 7.4): 3.7960963
• Log P: 4.085947
• Molar Refractivity: 110.8636 cm^3
• Polarizability: 39.380936 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -3.65
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5