N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 755021
• Molecular Formular: C17H23FN2O2S2
• Molecular Mass: 370.5051232
• Monoisotopic Mass: 370.11849821
• SMILES: N1C(=O)C(SCC1C(=O)NCCCSCc1c(F)cccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCSCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2S2/c1-17(2)16(22)20-14(11-24-17)15(21)19-8-5-9-23-10-12-6-3-4-7-13(12)18/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: WMGSAULALZDCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-{3-[(2-fluorobenzyl)thio]propyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.987972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2555873
• LogD (pH = 7.4): 2.2554893
• Log P: 2.2555885
• Molar Refractivity: 98.5485 cm^3
• Polarizability: 38.086452 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.1
• LOG S: -3.69
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7