N-[4-({[1-(furan-2-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 465017
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(NC(c1occc1)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(c1ccco1)C
• InChI: InChI=1S/C18H22N2O3/c1-3-5-17(21)20-15-9-7-14(8-10-15)12-18(22)19-13(2)16-6-4-11-23-16/h4,6-11,13H,3,5,12H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: ORFFCUOSWCQNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(furan-2-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[1-(furan-2-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-{[1-(2-furyl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.910852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6118371
• LogD (pH = 7.4): 2.611836
• Log P: 2.6118371
• Molar Refractivity: 89.5977 cm^3
• Polarizability: 33.920456 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -3.44
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 7