2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide

• ChemBase ID: 680220
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)NCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H21FN4O2/c1-27-15-7-4-13(5-8-15)12-22-20(26)25-10-2-3-18(25)19-23-16-9-6-14(21)11-17(16)24-19/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GCHVGJZCERGZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
• Synonyms: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-(4-methoxybenzyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6093602
• LogD (pH = 7.4): 2.716743
• Log P: 2.7183497
• Molar Refractivity: 99.2613 cm^3
• Polarizability: 39.06961 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.17
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4