2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120593
• Molecular Formular: C17H11BrN2O
• Molecular Mass: 339.18604
• Monoisotopic Mass: 338.00547498
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c2c(c(Br)ccc2)ccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cccc2c1cccc2Br
• InChI: InChI=1S/C17H11BrN2O/c18-14-6-2-3-11-12(14)4-1-5-13(11)17-20-15-9-10(19)7-8-16(15)21-17/h1-9H,19H2
• InChIKey: XWSBTBHNERIRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(5-bromonaphthalen-1-yl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214946
• PubChem CID: 736095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.273105
• LogD (pH = 7.4): 4.2739286
• Log P: 4.273939
• Molar Refractivity: 96.5981 cm^3
• Polarizability: 35.387787 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true