6-ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 125647
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: C1COCCN1CCSc1[nH]c2cc(ccc2n1)OCC
• Canonical SMILES: CCOc1ccc2c(c1)[nH]c(n2)SCCN1CCOCC1
• InChI: InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
• InChIKey: WWNUCVSRRUDYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: afobazole
• Synonyms: Afobazole

Database IDs

• CAS Number: 173352-39-1
• PubChem SID: 162219997
• PubChem CID: 9862937
• Chemspider ID: 8038633
• Unique Ingredient Identifier: HDO6HX6NZU
• Wikipedia Title: Afobazole

CALCULATED PROPERTIES

• Acid pKa: 10.407429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1005929
• LogD (pH = 7.4): 2.2374506
• Log P: 2.3115666
• Molar Refractivity: 85.7093 cm^3
• Polarizability: 34.608192 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Legal