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

• ChemBase ID: 122801
• Molecular Formular: C17H12N2O
• Molecular Mass: 260.28998
• Monoisotopic Mass: 260.09496301
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cccc2c1cccc2
• InChI: InChI=1S/C17H12N2O/c18-12-8-9-16-15(10-12)19-17(20-16)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,18H2
• InChIKey: NCQQMVULPNMPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217154
• PubChem CID: 650480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5038543
• LogD (pH = 7.4): 3.5051696
• Log P: 3.5051866
• Molar Refractivity: 88.9753 cm^3
• Polarizability: 32.927826 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true