2-methyl-N-(1-phenylbutyl)furan-3-carboxamide

• ChemBase ID: 861036
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(C(=O)NC(c2ccccc2)CCC)c(occ1)C
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C16H19NO2/c1-3-7-15(13-8-5-4-6-9-13)17-16(18)14-10-11-19-12(14)2/h4-6,8-11,15H,3,7H2,1-2H3,(H,17,18)
• InChIKey: MLOYOCFYKLCGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1-phenylbutyl)furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-(1-phenylbutyl)furan-3-carboxamide
• Synonyms: 2-methyl-N-(1-phenylbutyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.569141
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4955082
• LogD (pH = 7.4): 3.4955082
• Log P: 3.4955082
• Molar Refractivity: 75.8526 cm^3
• Polarizability: 28.75007 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -3.76