N-[3-(furan-2-yl)-3-phenylpropyl]-3-methylbutanamide

• ChemBase ID: 189187
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(occc1)C(c1ccccc1)CCNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCCC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C18H23NO2/c1-14(2)13-18(20)19-11-10-16(17-9-6-12-21-17)15-7-4-3-5-8-15/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,19,20)
• InChIKey: PVCSGVQIZWAYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]-3-methylbutanamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164245097
• PubChem CID: 3666152

CALCULATED PROPERTIES

• Acid pKa: 15.623757
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.486329
• LogD (pH = 7.4): 3.4863303
• Log P: 3.4863303
• Molar Refractivity: 84.2192 cm^3
• Polarizability: 32.72776 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds