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

• ChemBase ID: 616341
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)c1cocc1
• InChI: InChI=1S/C23H22N2O4/c1-28-18-10-8-16(9-11-18)19-5-2-3-6-20(19)24-22(26)21-7-4-13-25(21)23(27)17-12-14-29-15-17/h2-3,5-6,8-12,14-15,21H,4,7,13H2,1H3,(H,24,26)
• InChIKey: VFBCDHPLYQMCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.756165 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.779351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4310768
• LogD (pH = 7.4): 3.431075
• Log P: 3.4310768
• Molar Refractivity: 110.6908 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -4.44