(2R)-N-[4-(5-methylfuran-2-amido)phenyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 531869
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(C(=O)Nc2ccc(NC(=O)[C@@H]3NC(=O)CC3)cc2)oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C17H17N3O4/c1-10-2-8-14(24-10)17(23)19-12-5-3-11(4-6-12)18-16(22)13-7-9-15(21)20-13/h2-6,8,13H,7,9H2,1H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m1/s1
• InChIKey: WOJCFSWUJRCNQZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[4-(5-methylfuran-2-amido)phenyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-[4-(5-methylfuran-2-amido)phenyl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: (2R)-N-{4-[(5-methyl-2-furoyl)amino]phenyl}-5-oxopyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.831845
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.89632314
• LogD (pH = 7.4): 0.8961819
• Log P: 0.896325
• Molar Refractivity: 89.4392 cm^3
• Polarizability: 32.52221 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.35
• LOG S: -3.2
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 4