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

• ChemBase ID: 706363
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: N1(C(=O)c2occc2)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccco1
• InChI: InChI=1S/C23H22N2O4/c1-28-17-12-10-16(11-13-17)18-6-2-3-7-19(18)24-22(26)20-8-4-14-25(20)23(27)21-9-5-15-29-21/h2-3,5-7,9-13,15,20H,4,8,14H2,1H3,(H,24,26)
• InChIKey: OKCFBBJWRUVWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.779293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.351078
• LogD (pH = 7.4): 3.3510761
• Log P: 3.351078
• Molar Refractivity: 110.5683 cm^3
• Polarizability: 42.75963 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: 2.45
• LOG S: -5.18
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4