4-{naphtho[2,1-d][1,3]oxazol-2-yl}aniline

• ChemBase ID: 121435
• Molecular Formular: C17H12N2O
• Molecular Mass: 260.28998
• Monoisotopic Mass: 260.09496301
• SMILES: c1(nc2c(o1)c1c(cc2)cccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(o1)c1ccccc1cc2
• InChI: InChI=1S/C17H12N2O/c18-13-8-5-12(6-9-13)17-19-15-10-7-11-3-1-2-4-14(11)16(15)20-17/h1-10H,18H2
• InChIKey: XJQNJRAYEHNHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{naphtho[2,1-d][1,3]oxazol-2-yl}aniline
• IUPAC Traditional name: 4-{naphtho[2,1-d][1,3]oxazol-2-yl}aniline
• Synonyms: 4-(naphtho[2,1-d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162215788
• PubChem CID: 945436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5041509
• LogD (pH = 7.4): 3.5051734
• Log P: 3.5051866
• Molar Refractivity: 88.9753 cm^3
• Polarizability: 32.93363 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true