1-(2-ethoxyethyl)-N-[(2-fluorophenyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 704003
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c(F)cccc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3/c1-2-26-10-9-23-17-8-7-13(11-16(17)22-19(23)25)18(24)21-12-14-5-3-4-6-15(14)20/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: VGGZMENJHRRNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-[(2-fluorophenyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-[(2-fluorophenyl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-(2-fluorobenzyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7355795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4417324
• LogD (pH = 7.4): 2.4417307
• Log P: 2.4417326
• Molar Refractivity: 97.7069 cm^3
• Polarizability: 35.791355 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.83
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 7