N-[2-(4-methoxyphenyl)phenyl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 547982
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1CCCC1C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-15-13-21(25)24-14-5-8-20(24)22(26)23-19-7-4-3-6-18(19)16-9-11-17(28-2)12-10-16/h3-4,6-7,9-12,20H,5,8,13-15H2,1-2H3,(H,23,26)
• InChIKey: SUFSIZJCGNMXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-(3-methoxypropanoyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.499548
• LogD (pH = 7.4): 2.4995463
• Log P: 2.499548
• Molar Refractivity: 108.6597 cm^3
• Polarizability: 42.730415 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -4.02
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5