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

• ChemBase ID: 555721
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-21(12-14-7-3-2-4-8-14)13-16-11-17(20-23-16)18(22)19-15-9-5-6-10-15/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H,19,22)
• InChIKey: SSFJSUNCGPSGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-cyclopentyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-cyclopentyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-cyclopentyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1740876
• LogD (pH = 7.4): 2.5758882
• Log P: 2.7385309
• Molar Refractivity: 90.5491 cm^3
• Polarizability: 34.271793 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.34
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6