N'-(3-fluorophenyl)-N-(thiolan-3-yl)butanediamide

• ChemBase ID: 707082
• Molecular Formular: C14H17FN2O2S
• Molecular Mass: 296.3603832
• Monoisotopic Mass: 296.09947701
• SMILES: C(=O)(Nc1cc(F)ccc1)CCC(=O)NC1CCSC1
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCC(=O)NC1CSCC1
• InChI: InChI=1S/C14H17FN2O2S/c15-10-2-1-3-11(8-10)16-13(18)4-5-14(19)17-12-6-7-20-9-12/h1-3,8,12H,4-7,9H2,(H,16,18)(H,17,19)
• InChIKey: YBNXEZOTHMPLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-fluorophenyl)-N-(thiolan-3-yl)butanediamide
• IUPAC Traditional name: N'-(3-fluorophenyl)-N-(thiolan-3-yl)succinamide
• Synonyms: N-(3-fluorophenyl)-N'-(tetrahydro-3-thienyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591979
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2320473
• LogD (pH = 7.4): 1.2320471
• Log P: 1.2320473
• Molar Refractivity: 78.4913 cm^3
• Polarizability: 29.50725 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.79
• LOG S: -3.92
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5