N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 747273
• Molecular Formular: C23H21FN2O4
• Molecular Mass: 408.4222432
• Monoisotopic Mass: 408.14853538
• SMILES: c1(C(=O)NCC2Oc3c(c4cc(C(=O)C)ccc4F)cc(cc3C2)C)c(nco1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C23H21FN2O4/c1-12-6-16-8-17(10-25-23(28)21-13(2)26-11-29-21)30-22(16)19(7-12)18-9-15(14(3)27)4-5-20(18)24/h4-7,9,11,17H,8,10H2,1-3H3,(H,25,28)
• InChIKey: FAMORTVEPJABMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.060846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.645526
• LogD (pH = 7.4): 2.6455178
• Log P: 2.6455262
• Molar Refractivity: 109.5401 cm^3
• Polarizability: 42.100277 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -6.27
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5