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

• ChemBase ID: 795170
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc3c(o1)cccc3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C20H20N4O4/c1-2-27-10-9-24-16-8-7-13(11-15(16)23-20(24)26)19(25)21-12-18-22-14-5-3-4-6-17(14)28-18/h3-8,11H,2,9-10,12H2,1H3,(H,21,25)(H,23,26)
• InChIKey: SZJYDUKGXSWLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.727219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7188163
• LogD (pH = 7.4): 1.7188147
• Log P: 1.7188168
• Molar Refractivity: 103.4826 cm^3
• Polarizability: 39.596264 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: 2.13
• LOG S: -3.59
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7