N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 461956
• Molecular Formular: C26H28FN3O3
• Molecular Mass: 449.5172232
• Monoisotopic Mass: 449.21146999
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCc1c([nH]nc1C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C26H28FN3O3/c1-14-9-19-11-20(13-28-25(32)8-6-21-15(2)29-30-16(21)3)33-26(19)23(10-14)22-12-18(17(4)31)5-7-24(22)27/h5,7,9-10,12,20H,6,8,11,13H2,1-4H3,(H,28,32)(H,29,30)
• InChIKey: LIJACXKNHRECBJ-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}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7086864
• LogD (pH = 7.4): 3.7120697
• Log P: 3.7121131
• Molar Refractivity: 126.4427 cm^3
• Polarizability: 48.55516 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.68
• LOG S: -7.11
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7