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

• ChemBase ID: 560955
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC
• InChI: InChI=1S/C13H17N3O3/c1-3-19-7-6-16-11-5-4-9(12(17)14-2)8-10(11)15-13(16)18/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: AVXFFSZKOARQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.73661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5745573
• LogD (pH = 7.4): 0.57455564
• Log P: 0.57455754
• Molar Refractivity: 72.8779 cm^3
• Polarizability: 26.538889 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -1.51
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 5