N-[4-(5-methylfuran-2-amido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 642892
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C3NCC=C3)cc2)oc(cc1)C
• Canonical SMILES: O=C(c1ccc(o1)C)Nc1ccc(cc1)NC(=O)C1NCC=C1
• InChI: InChI=1S/C17H17N3O3/c1-11-4-9-15(23-11)17(22)20-13-7-5-12(6-8-13)19-16(21)14-3-2-10-18-14/h2-9,14,18H,10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: HGMAZLXCCPSYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methylfuran-2-amido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[4-(5-methylfuran-2-amido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-{4-[(5-methyl-2-furoyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.963267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3277498
• LogD (pH = 7.4): 0.23350799
• Log P: 1.6387465
• Molar Refractivity: 90.2243 cm^3
• Polarizability: 32.545387 Å^3
• Polar Surface Area: 83.37 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: 1.16
• LOG S: -2.46
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4