N-(1-phenylbutyl)furan-2-carboxamide

• ChemBase ID: 427677
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: C(=O)(NC(c1ccccc1)CCC)c1occc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C15H17NO2/c1-2-7-13(12-8-4-3-5-9-12)16-15(17)14-10-6-11-18-14/h3-6,8-11,13H,2,7H2,1H3,(H,16,17)
• InChIKey: PUMSNPURXMQHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-phenylbutyl)furan-2-carboxamide
• Synonyms: N-(1-phenylbutyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.11062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.215948
• LogD (pH = 7.4): 3.2159479
• Log P: 3.215948
• Molar Refractivity: 70.5804 cm^3
• Polarizability: 26.986881 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.37
• LOG S: -3.7
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3