{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase ID: 682928
• Molecular Formular: C17H17ClN2O
• Molecular Mass: 300.78268
• Monoisotopic Mass: 300.10294085
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(cc1)Cl)CC#C
• InChI: InChI=1S/C17H17ClN2O/c1-4-10-20(11-5-2)12-16-13(3)21-17(19-16)14-6-8-15(18)9-7-14/h1,5-9H,2,10-12H2,3H3
• InChIKey: IYNKRJVQBIETLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• Synonyms: N-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8411613
• LogD (pH = 7.4): 3.6906493
• Log P: 3.725715
• Molar Refractivity: 96.5869 cm^3
• Polarizability: 33.290882 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.08
• LOG S: -3.37
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7