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

• ChemBase ID: 594801
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1[nH]c3c(c1)cccc3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O3/c1-2-28-10-9-25-19-8-7-15(12-18(19)24-21(25)27)20(26)22-13-16-11-14-5-3-4-6-17(14)23-16/h3-8,11-12,23H,2,9-10,13H2,1H3,(H,22,26)(H,24,27)
• InChIKey: XNNYVEWYIISLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738362
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3177936
• LogD (pH = 7.4): 2.317792
• Log P: 2.3177938
• Molar Refractivity: 108.4545 cm^3
• Polarizability: 41.279877 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.4
• LOG S: -3.86
• Polar Surface Area: 91.91 Å^2
• Rotatable Bonds: 7