N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 654401
• Molecular Formular: C16H22FNO4S
• Molecular Mass: 343.4135832
• Monoisotopic Mass: 343.12535741
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2ccc(F)cc2)CCCOC)CC1
• Canonical SMILES: COCCCN(C(=O)C1CCS(=O)(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO4S/c1-22-9-2-8-18(11-13-3-5-15(17)6-4-13)16(19)14-7-10-23(20,21)12-14/h3-6,14H,2,7-12H2,1H3
• InChIKey: JFCFPUUQUXCHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-N-(3-methoxypropyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3084247
• LogD (pH = 7.4): 0.30842492
• Log P: 0.30842492
• Molar Refractivity: 86.3474 cm^3
• Polarizability: 33.833393 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -1.88
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7