1-(furan-3-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 500392
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cocc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H20N4O3/c1-14-21-9-11-23(14)17-6-4-16(5-7-17)22-19(25)18-3-2-10-24(18)20(26)15-8-12-27-13-15/h4-9,11-13,18H,2-3,10H2,1H3,(H,22,25)
• InChIKey: LWDGHHMOENXBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(furan-3-carbonyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(3-furoyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87556726
• LogD (pH = 7.4): 1.6935369
• Log P: 1.827752
• Molar Refractivity: 111.4805 cm^3
• Polarizability: 38.159466 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -4.56
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4