1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 665752
• Molecular Formular: C17H16FN3OS
• Molecular Mass: 329.3918432
• Monoisotopic Mass: 329.09981137
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2sccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cc1cccs1
• InChI: InChI=1S/C17H16FN3OS/c18-11-5-6-13-14(9-11)20-17(19-13)15-4-1-7-21(15)16(22)10-12-3-2-8-23-12/h2-3,5-6,8-9,15H,1,4,7,10H2,(H,19,20)
• InChIKey: MTAZOTJFLDJKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 5-fluoro-2-[1-(2-thienylacetyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8994162
• LogD (pH = 7.4): 3.007028
• Log P: 3.0086384
• Molar Refractivity: 86.2239 cm^3
• Polarizability: 34.07662 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.88
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3