N-{4-[2-(1,1-dioxo-1λ6-thiolan-3-yl)ethyl]phenyl}-3-fluorobenzamide

• ChemBase ID: 728907
• Molecular Formular: C19H20FNO3S
• Molecular Mass: 361.4304032
• Monoisotopic Mass: 361.11479273
• SMILES: S1(=O)(=O)CC(CC1)CCc1ccc(NC(=O)c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccc(cc1)CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H20FNO3S/c20-17-3-1-2-16(12-17)19(22)21-18-8-6-14(7-9-18)4-5-15-10-11-25(23,24)13-15/h1-3,6-9,12,15H,4-5,10-11,13H2,(H,21,22)
• InChIKey: CKOYOIYPUPKWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]phenyl}-3-fluorobenzamide
• IUPAC Traditional name: N-{4-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]phenyl}-3-fluorobenzamide
• Synonyms: N-{4-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]phenyl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.0317051
• LogD (pH = 7.4): 3.0317047
• Log P: 3.0317051
• Molar Refractivity: 97.4265 cm^3
• Polarizability: 37.031906 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.363093
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.37
• LOG S: -3.86
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3