4-tert-butyl-N-(oxolan-3-yl)benzamide

• ChemBase ID: 514455
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: C(=O)(NC1CCOC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)NC1COCC1
• InChI: InChI=1S/C15H21NO2/c1-15(2,3)12-6-4-11(5-7-12)14(17)16-13-8-9-18-10-13/h4-7,13H,8-10H2,1-3H3,(H,16,17)
• InChIKey: VMQPYWRGAOXHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-(oxolan-3-yl)benzamide
• IUPAC Traditional name: 4-tert-butyl-N-(oxolan-3-yl)benzamide
• Synonyms: 4-tert-butyl-N-(tetrahydro-3-furanyl)benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.219443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4938445
• LogD (pH = 7.4): 2.4938447
• Log P: 2.4938447
• Molar Refractivity: 72.3091 cm^3
• Polarizability: 27.773794 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -3.57
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3