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

• ChemBase ID: 120567
• Molecular Formular: C17H12N2O
• Molecular Mass: 260.28998
• Monoisotopic Mass: 260.09496301
• SMILES: n1c(oc2c1cc(N)cc2)c1cc2c(cc1)cccc2
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H12N2O/c18-14-7-8-16-15(10-14)19-17(20-16)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,18H2
• InChIKey: YUVSHBCMUZGXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214920
• PubChem CID: 736012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5039485
• LogD (pH = 7.4): 3.5051708
• Log P: 3.5051866
• Molar Refractivity: 88.9753 cm^3
• Polarizability: 32.924 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true