1-[2-(4-fluorophenyl)acetyl]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]azetidine-3-carboxamide

• ChemBase ID: 62262
• Molecular Formular: C20H19FN4O3
• Molecular Mass: 382.3882632
• Monoisotopic Mass: 382.14411871
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(C(=O)NCc2cc3[nH]c(=O)[nH]c3cc2)C1
• Canonical SMILES: O=C(C1CN(C1)C(=O)Cc1ccc(cc1)F)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H19FN4O3/c21-15-4-1-12(2-5-15)8-18(26)25-10-14(11-25)19(27)22-9-13-3-6-16-17(7-13)24-20(28)23-16/h1-7,14H,8-11H2,(H,22,27)(H2,23,24,28)
• InChIKey: WDIHAZKMKXZPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)acetyl]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]azetidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)acetyl]-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]azetidine-3-carboxamide
• Synonyms: 1-[2-(4-Fluoro-phenyl)-acetyl]-azetidine-3-carboxylic acid (2-oxo-2,3-dihydro-1H-benzoimidazol-5-ylmethyl)-amide

Database IDs

• MDL Number: MFCD21605876
• PubChem SID: 162028001
• PubChem CID: 66509272

CALCULATED PROPERTIES

• Acid pKa: 12.700351
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2032639
• LogD (pH = 7.4): 1.2032619
• Log P: 1.2032639
• Molar Refractivity: 103.3378 cm^3
• Polarizability: 37.660656 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false