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

• ChemBase ID: 489217
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21FN4O3S/c17-12-3-4-13-14(11-12)20-15(19-13)5-6-16(22)18-7-10-25(23,24)21-8-1-2-9-21/h3-4,11H,1-2,5-10H2,(H,18,22)(H,19,20)
• InChIKey: JGOSWAOSNYREHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17175026
• LogD (pH = 7.4): 0.061352927
• Log P: 0.06543122
• Molar Refractivity: 90.7939 cm^3
• Polarizability: 36.726883 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6