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

• ChemBase ID: 743127
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ncc[nH]1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C16H19N5O3/c1-2-24-8-7-21-13-4-3-11(9-12(13)20-16(21)23)15(22)19-10-14-17-5-6-18-14/h3-6,9H,2,7-8,10H2,1H3,(H,17,18)(H,19,22)(H,20,23)
• InChIKey: VQXAUOMACVPDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.369409
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37956804
• LogD (pH = 7.4): 0.22870223
• Log P: 0.2537271
• Molar Refractivity: 89.7723 cm^3
• Polarizability: 32.96033 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.06
• LOG S: -3.11
• Polar Surface Area: 104.8 Å^2
• Rotatable Bonds: 7