N-[4-tert-butyl-2-(2-chloroacetamido)phenyl]furan-2-carboxamide

• ChemBase ID: 84342
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: N(c1ccc(cc1NC(=O)CCl)C(C)(C)C)C(=O)c1ccco1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1NC(=O)c1ccco1)C(C)(C)C
• InChI: InChI=1S/C17H19ClN2O3/c1-17(2,3)11-6-7-12(13(9-11)19-15(21)10-18)20-16(22)14-5-4-8-23-14/h4-9H,10H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: IVNVKMDXOZSESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-tert-butyl-2-(2-chloroacetamido)phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[4-tert-butyl-2-(2-chloroacetamido)phenyl]furan-2-carboxamide
• Synonyms: N-{4-(tert-butyl)-2-[(2-chloroacetyl)amino]phenyl}-2-furamide

Database IDs

• MDL Number: MFCD02089931
• PubChem SID: 162071458
• PubChem CID: 2781923

CALCULATED PROPERTIES

• Acid pKa: 9.726548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4454632
• LogD (pH = 7.4): 3.443547
• Log P: 3.4454877
• Molar Refractivity: 92.2645 cm^3
• Polarizability: 33.83618 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true