1-(5-methoxyfuran-2-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 502066
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: N1(C(=O)c2oc(cc2)OC)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H22N4O4/c1-14-22-11-13-24(14)16-7-5-15(6-8-16)23-20(26)17-4-3-12-25(17)21(27)18-9-10-19(28-2)29-18/h5-11,13,17H,3-4,12H2,1-2H3,(H,23,26)
• InChIKey: UKYPSJXRIYPCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxyfuran-2-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(5-methoxyfuran-2-carbonyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(5-methoxy-2-furoyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7271881
• LogD (pH = 7.4): 1.5451577
• Log P: 1.6793728
• Molar Refractivity: 117.0745 cm^3
• Polarizability: 40.701107 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -5.35
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4