5-tert-butyl-4-[(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 504853
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: n1(c(=O)oc(c1C)C)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1c(=O)oc(c1C)C)C(C)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-8-9(2)20-14(19)17(8)7-10-6-11(13(16)18)21-12(10)15(3,4)5/h6H,7H2,1-5H3,(H2,16,18)
• InChIKey: MOCIJKZEYHEFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-[(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-oxazol-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-[(4,5-dimethyl-2-oxo-1,3-oxazol-3-yl)methyl]furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-[(4,5-dimethyl-2-oxo-1,3-oxazol-3(2H)-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7276577
• LogD (pH = 7.4): 1.7276579
• Log P: 1.7276577
• Molar Refractivity: 79.555 cm^3
• Polarizability: 29.361423 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.11
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 4