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

• ChemBase ID: 507571
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1noc(c1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-3-24-7-6-21-15-5-4-12(9-14(15)19-17(21)23)16(22)18-10-13-8-11(2)25-20-13/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: DRWVZYCVKNJUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.731465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94460785
• LogD (pH = 7.4): 0.9446073
• Log P: 0.9446093
• Molar Refractivity: 93.56 cm^3
• Polarizability: 33.92084 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.51
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7