3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(thiolan-3-yl)propanamide

• ChemBase ID: 585492
• Molecular Formular: C14H16FN3OS
• Molecular Mass: 293.3597432
• Monoisotopic Mass: 293.09981137
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NC1CCSC1
• Canonical SMILES: O=C(NC1CSCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C14H16FN3OS/c15-9-1-2-11-12(7-9)18-13(17-11)3-4-14(19)16-10-5-6-20-8-10/h1-2,7,10H,3-6,8H2,(H,16,19)(H,17,18)
• InChIKey: PZBRENXXXGFJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(thiolan-3-yl)propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(thiolan-3-yl)propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-(tetrahydro-3-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1664784
• LogD (pH = 7.4): 1.3995816
• Log P: 1.4036599
• Molar Refractivity: 76.9795 cm^3
• Polarizability: 30.731808 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.42
• LOG S: -2.55
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4