N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-oxooxolan-3-yl)propanamide

• ChemBase ID: 407320
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1C(=O)OCC1)C
• Canonical SMILES: O=C1OCCC1CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C16H18FN3O3/c1-20(15(21)5-2-10-6-7-23-16(10)22)9-14-18-12-4-3-11(17)8-13(12)19-14/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,19)
• InChIKey: FZPIDAGDZMBWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-oxooxolan-3-yl)propanamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-oxooxolan-3-yl)propanamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(2-oxotetrahydrofuran-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97865164
• LogD (pH = 7.4): 1.1260791
• Log P: 1.1284424
• Molar Refractivity: 80.4321 cm^3
• Polarizability: 32.157295 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -2.93
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5