1-(2-ethoxyethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 675480
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1ccc(F)cc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN3O3/c1-3-27-11-10-24-18-9-6-15(12-17(18)22-20(24)26)19(25)23(2)13-14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,26)
• InChIKey: QWWVJEXMXCHLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-(4-fluorobenzyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6654086
• LogD (pH = 7.4): 2.6654067
• Log P: 2.6654086
• Molar Refractivity: 102.6036 cm^3
• Polarizability: 37.623344 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.52
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 7