1-(but-2-ynoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 666595
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N1(C(=O)C#CC)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H22N2O3/c1-3-7-21(25)24-15-6-10-20(24)22(26)23-19-9-5-4-8-18(19)16-11-13-17(27-2)14-12-16/h4-5,8-9,11-14,20H,6,10,15H2,1-2H3,(H,23,26)
• InChIKey: CGHBPLWJZVSHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-ynoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2-butynoyl)-N-(4'-methoxy-2-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.778456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6784024
• LogD (pH = 7.4): 3.6784008
• Log P: 3.6784024
• Molar Refractivity: 106.148 cm^3
• Polarizability: 40.948822 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -5.29