6-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanesulfinyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 126120
• Molecular Formular: C21H23FN2O3S
• Molecular Mass: 402.4823232
• Monoisotopic Mass: 402.14134183
• SMILES: c1cc(F)ccc1CC1CCN(CC1)CCS(=O)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)CCS(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
• InChIKey: FCBQJNCAKZSIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanesulfinyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: besonprodil
• Synonyms: Besonprodil; CI-1041; Besonprodil

Database IDs

• CAS Number: 253450-09-8
• PubChem SID: 162220461
• PubChem CID: 156328
• CHEMBL: 219631
• Chemspider ID: 137662
• Unique Ingredient Identifier: 5K3N2D15WW
• Wikipedia Title: Besonprodil

CALCULATED PROPERTIES

• Acid pKa: 9.382549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7478611
• LogD (pH = 7.4): 2.4891758
• Log P: 2.9175131
• Molar Refractivity: 110.3305 cm^3
• Polarizability: 41.626278 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true