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

• ChemBase ID: 829113
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-22(12-11-15-7-3-2-4-8-15)14-17-13-18(21-24-17)19(23)20-16-9-5-6-10-16/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,20,23)
• InChIKey: SKUUOMQWDZMQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77890366
• LogD (pH = 7.4): 2.5026643
• Log P: 3.0271919
• Molar Refractivity: 95.3041 cm^3
• Polarizability: 36.038433 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -3.97
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7