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

• ChemBase ID: 716215
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC
• InChI: InChI=1S/C14H19N3O3/c1-3-15-13(18)10-5-6-12-11(9-10)16-14(19)17(12)7-8-20-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: UKEXWBRAYOPOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9313653
• LogD (pH = 7.4): 0.93136364
• Log P: 0.9313655
• Molar Refractivity: 77.6265 cm^3
• Polarizability: 28.370502 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.03
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 6