5-{[benzyl(methyl)amino]methyl}-N-(butan-2-yl)-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 494054
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(C(=O)N(C(CC)C)CC)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCC(N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC)C
• InChI: InChI=1S/C19H27N3O2/c1-5-15(3)22(6-2)19(23)18-12-17(24-20-18)14-21(4)13-16-10-8-7-9-11-16/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: XOGGYNDMXOIRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-(butan-2-yl)-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(sec-butyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(sec-butyl)-N-ethylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6967322
• LogD (pH = 7.4): 3.097891
• Log P: 3.2602184
• Molar Refractivity: 97.4726 cm^3
• Polarizability: 36.840622 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.2
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8