N-(2-ethoxyethyl)-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 669748
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: n1c([nH]c2c1cc(C(=O)NCCOCC)cc2)CO
• Canonical SMILES: CCOCCNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C13H17N3O3/c1-2-19-6-5-14-13(18)9-3-4-10-11(7-9)16-12(8-17)15-10/h3-4,7,17H,2,5-6,8H2,1H3,(H,14,18)(H,15,16)
• InChIKey: PVWTXHFXZUPXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.704103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.062456194
• LogD (pH = 7.4): -0.050871987
• Log P: -0.05053051
• Molar Refractivity: 70.8786 cm^3
• Polarizability: 28.000036 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.15
• LOG S: -2.3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6