2-{3-[(2-fluorophenyl)methoxy]phenyl}-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 528078
• Molecular Formular: C20H18FNO3S
• Molecular Mass: 371.4252232
• Monoisotopic Mass: 371.09914266
• SMILES: S(=O)(=O)(Cc1cnc(c2cc(OCc3c(F)cccc3)ccc2)cc1)C
• Canonical SMILES: Fc1ccccc1COc1cccc(c1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C20H18FNO3S/c1-26(23,24)14-15-9-10-20(22-12-15)16-6-4-7-18(11-16)25-13-17-5-2-3-8-19(17)21/h2-12H,13-14H2,1H3
• InChIKey: GSHDZNQCZNHOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-fluorophenyl)methoxy]phenyl}-5-(methanesulfonylmethyl)pyridine
• IUPAC Traditional name: 2-{3-[(2-fluorophenyl)methoxy]phenyl}-5-(methanesulfonylmethyl)pyridine
• Synonyms: 2-{3-[(2-fluorobenzyl)oxy]phenyl}-5-[(methylsulfonyl)methyl]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -4.1

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.964449
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0875373
• LogD (pH = 7.4): 3.1004305
• Log P: 3.1005976
• Molar Refractivity: 98.9621 cm^3
• Polarizability: 39.98293 Å^3
• Polar Surface Area: 56.26 Å^2