1-(2-ethoxyethyl)-N-(oxan-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 315834
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1CCOCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1CCOCC1
• InChI: InChI=1S/C17H23N3O4/c1-2-23-10-7-20-15-4-3-12(11-14(15)19-17(20)22)16(21)18-13-5-8-24-9-6-13/h3-4,11,13H,2,5-10H2,1H3,(H,18,21)(H,19,22)
• InChIKey: WCKBMFFTAMNACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-(oxan-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-(oxan-4-yl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5357434
• LogD (pH = 7.4): 0.53574175
• Log P: 0.53574365
• Molar Refractivity: 91.3534 cm^3
• Polarizability: 33.87754 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.47
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 6