2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 577192
• Molecular Formular: C18H19FN2O4S
• Molecular Mass: 378.4178632
• Monoisotopic Mass: 378.10495632
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c(Oc3c(F)cccc3)nccc2)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H19FN2O4S/c19-15-5-1-2-6-16(15)25-18-14(4-3-8-20-18)11-21-17(22)10-13-7-9-26(23,24)12-13/h1-6,8,13H,7,9-12H2,(H,21,22)
• InChIKey: JVLHECVCFCTCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.101219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.05943
• LogD (pH = 7.4): 1.0594839
• Log P: 1.0594847
• Molar Refractivity: 94.5913 cm^3
• Polarizability: 37.044704 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.23
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 6