N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 482528
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H24N2O4/c1-3-6-18-13-22(26-30-18)24(28)25-14-19-12-17-11-16(9-10-23(17)29-19)21-8-5-4-7-20(21)15(2)27/h4-5,7-11,13,19H,3,6,12,14H2,1-2H3,(H,25,28)
• InChIKey: HHFUIMNNPVZTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3819275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9131882
• LogD (pH = 7.4): 3.9131844
• Log P: 3.9131885
• Molar Refractivity: 114.4488 cm^3
• Polarizability: 44.340458 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.41
• LOG S: -6.52
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5