3-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methoxyquinoline

• ChemBase ID: 778604
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: COc1nc2ccccc2cc1c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C17H16N2O3S/c1-22-17-14(9-13-5-3-4-6-15(13)19-17)16-8-7-12(10-18-16)11-23(2,20)21/h3-10H,11H2,1-2H3
• InChIKey: WVBMTPLFECSSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methoxyquinoline
• IUPAC Traditional name: 3-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methoxyquinoline
• Synonyms: 2-methoxy-3-{5-[(methylsulfonyl)methyl]pyridin-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.841377
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9841793
• LogD (pH = 7.4): 1.9855176
• Log P: 1.9855348
• Molar Refractivity: 88.3679 cm^3
• Polarizability: 37.388905 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.51
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4