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

• ChemBase ID: 665919
• Molecular Formular: C29H26FN3O3
• Molecular Mass: 483.5334432
• Monoisotopic Mass: 483.19581993
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1cc(Cn2nccc2)ccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C29H26FN3O3/c1-18-11-23-14-24(36-28(23)26(12-18)25-15-21(19(2)34)7-8-27(25)30)16-31-29(35)22-6-3-5-20(13-22)17-33-10-4-9-32-33/h3-13,15,24H,14,16-17H2,1-2H3,(H,31,35)
• InChIKey: YCJHPSNFEHQUBN-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8044734
• LogD (pH = 7.4): 4.804595
• Log P: 4.804597
• Molar Refractivity: 147.8777 cm^3
• Polarizability: 52.482132 Å^3
• Polar Surface Area: 73.22 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: 4.89
• LOG S: -8.31
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7