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

• ChemBase ID: 466841
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: N1(C(=O)c2occc2)C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)c1ccco1
• InChI: InChI=1S/C23H22N2O4/c1-28-19-6-2-5-17(15-19)16-9-11-18(12-10-16)24-22(26)20-7-3-13-25(20)23(27)21-8-4-14-29-21/h2,4-6,8-12,14-15,20H,3,7,13H2,1H3,(H,24,26)
• InChIKey: FQPJBHQTXXGFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.351078
• LogD (pH = 7.4): 3.3510773
• Log P: 3.351078
• Molar Refractivity: 110.5683 cm^3
• Polarizability: 42.758945 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: -5.35
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4