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

• ChemBase ID: 782046
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)c1cocc1
• InChI: InChI=1S/C23H22N2O4/c1-28-20-5-2-4-17(14-20)16-7-9-19(10-8-16)24-22(26)21-6-3-12-25(21)23(27)18-11-13-29-15-18/h2,4-5,7-11,13-15,21H,3,6,12H2,1H3,(H,24,26)
• InChIKey: IVEHJJNYZXXQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4310768
• LogD (pH = 7.4): 3.4310763
• Log P: 3.4310768
• Molar Refractivity: 110.6908 cm^3
• Polarizability: 42.75548 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.62
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4