N2-ethyl-N2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 734838
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)N(Cc2cc(OCC=C)ccc2)CC)CCC1)C(=O)N
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)C1CCCN1C(=O)N)CC
• InChI: InChI=1S/C18H25N3O3/c1-3-11-24-15-8-5-7-14(12-15)13-20(4-2)17(22)16-9-6-10-21(16)18(19)23/h3,5,7-8,12,16H,1,4,6,9-11,13H2,2H3,(H2,19,23)
• InChIKey: GPWNSCJTRGXEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-ethyl-N2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-ethyl-N2-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-[3-(allyloxy)benzyl]-N~2~-ethylpyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.564648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4745245
• LogD (pH = 7.4): 1.4745245
• Log P: 1.4745245
• Molar Refractivity: 92.9096 cm^3
• Polarizability: 35.68892 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.97
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7