5-(2-acetylphenyl)-N-tert-butylfuran-2-carboxamide

• ChemBase ID: 757092
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(oc(C(=O)NC(C)(C)C)cc1)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1C(=O)C)NC(C)(C)C
• InChI: InChI=1S/C17H19NO3/c1-11(19)12-7-5-6-8-13(12)14-9-10-15(21-14)16(20)18-17(2,3)4/h5-10H,1-4H3,(H,18,20)
• InChIKey: YWJQYUBRWDQCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-acetylphenyl)-N-tert-butylfuran-2-carboxamide
• IUPAC Traditional name: 5-(2-acetylphenyl)-N-tert-butylfuran-2-carboxamide
• Synonyms: 5-(2-acetylphenyl)-N-(tert-butyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6631775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2866426
• LogD (pH = 7.4): 2.2866426
• Log P: 2.2866426
• Molar Refractivity: 81.6461 cm^3
• Polarizability: 32.091003 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.33
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4