N2-[2-(4-methoxyphenyl)phenyl]-N1-propylpyrrolidine-1,2-dicarboxamide

• ChemBase ID: 510728
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)NCCC)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCCNC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O3/c1-3-14-23-22(27)25-15-6-9-20(25)21(26)24-19-8-5-4-7-18(19)16-10-12-17(28-2)13-11-16/h4-5,7-8,10-13,20H,3,6,9,14-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: PIUFTRFHHMRQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(4-methoxyphenyl)phenyl]-N1-propylpyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-[2-(4-methoxyphenyl)phenyl]-N1-propylpyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-(4'-methoxy-2-biphenylyl)-N~1~-propyl-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2061176
• LogD (pH = 7.4): 3.206116
• Log P: 3.2061176
• Molar Refractivity: 110.3529 cm^3
• Polarizability: 43.17827 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -5.74
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3