N-(4-ethenylphenyl)-2-propylpyrrolidine-1-carboxamide

• ChemBase ID: 405060
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: C(=O)(N1C(CCC1)CCC)Nc1ccc(C=C)cc1
• Canonical SMILES: CCCC1CCCN1C(=O)Nc1ccc(cc1)C=C
• InChI: InChI=1S/C16H22N2O/c1-3-6-15-7-5-12-18(15)16(19)17-14-10-8-13(4-2)9-11-14/h4,8-11,15H,2-3,5-7,12H2,1H3,(H,17,19)
• InChIKey: XIQWKAOMXQSNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethenylphenyl)-2-propylpyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(4-ethenylphenyl)-2-propylpyrrolidine-1-carboxamide
• Synonyms: 2-propyl-N-(4-vinylphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.508492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8509283
• LogD (pH = 7.4): 3.850928
• Log P: 3.8509283
• Molar Refractivity: 80.1622 cm^3
• Polarizability: 30.188168 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.38
• LOG S: -3.97
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4