N-[3-(furan-2-yl)-3-phenylpropyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 406934
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(noc(c1)CCC)C(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-2-7-16-14-18(22-25-16)20(23)21-12-11-17(19-10-6-13-24-19)15-8-4-3-5-9-15/h3-6,8-10,13-14,17H,2,7,11-12H2,1H3,(H,21,23)
• InChIKey: UVMJENKCPQXRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(2-furyl)-3-phenylpropyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8254292
• LogD (pH = 7.4): 3.8254256
• Log P: 3.8254292
• Molar Refractivity: 96.4579 cm^3
• Polarizability: 36.178562 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.69
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 8