N-[2-(4-methoxyphenyl)phenyl]-1-propylpyrrolidine-2-carboxamide

• ChemBase ID: 720116
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1N(CCC1)CCC
• Canonical SMILES: CCCN1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O2/c1-3-14-23-15-6-9-20(23)21(24)22-19-8-5-4-7-18(19)16-10-12-17(25-2)13-11-16/h4-5,7-8,10-13,20H,3,6,9,14-15H2,1-2H3,(H,22,24)
• InChIKey: HOHWMPCMYYABCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-propylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-propylpyrrolidine-2-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-propylprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.797743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4303453
• LogD (pH = 7.4): 3.2042878
• Log P: 4.0890927
• Molar Refractivity: 102.5083 cm^3
• Polarizability: 40.56831 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -3.58
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3