3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase ID: 581345
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCC(=O)N1CCCC1
• InChI: InChI=1S/C16H19FN4O2/c17-11-3-4-12-13(9-11)20-14(19-12)5-6-15(22)18-10-16(23)21-7-1-2-8-21/h3-4,9H,1-2,5-8,10H2,(H,18,22)(H,19,20)
• InChIKey: OPGFMWQSVCIQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7618475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05387563
• LogD (pH = 7.4): 0.28697428
• Log P: 0.29105717
• Molar Refractivity: 82.479 cm^3
• Polarizability: 32.586258 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.56
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5