{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine

• ChemBase ID: 502874
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-17-10-7-12-23(17)20(24)19-14-18(25-21-19)15-22(2)13-11-16-8-5-4-6-9-16/h4-10,14,17H,3,11-13,15H2,1-2H3
• InChIKey: MYSCHJUMOQCXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• IUPAC Traditional name: {[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• Synonyms: ({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methyl)methyl(2-phenylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9438285
• LogD (pH = 7.4): 2.667299
• Log P: 3.1909544
• Molar Refractivity: 101.08 cm^3
• Polarizability: 37.637978 Å^3
• Polar Surface Area: 49.58 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: 1.44
• LOG S: -2.9
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7