3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-phenyl-1,2-oxazole

• ChemBase ID: 678446
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)noc(c1)c1ccccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N2O2/c1-2-3-10-15-11-7-12-20(15)18(21)16-13-17(22-19-16)14-8-5-4-6-9-14/h4-9,11,13,15H,2-3,10,12H2,1H3
• InChIKey: CHJPRLJVYCBIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-phenyl-1,2-oxazole
• Synonyms: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-phenylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.772786
• LogD (pH = 7.4): 3.772786
• Log P: 3.772786
• Molar Refractivity: 87.5079 cm^3
• Polarizability: 33.88 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.54
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5