2-methoxy-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 160234
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: c1(c(ccc(c1)c1nc2c(o1)ccc(c2)c1ccccc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1nc2c(o1)ccc(c2)c1ccccc1
• InChI: InChI=1S/C20H16N2O2/c1-23-18-9-8-15(11-16(18)21)20-22-17-12-14(7-10-19(17)24-20)13-5-3-2-4-6-13/h2-12H,21H2,1H3
• InChIKey: ORQCVARUEKAYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 2-methoxy-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 2-(3-Amino-4-methoxyphenyl)-5-phenylbenzoxazole; 2-Methoxy-5-(5-phenyl-2-benzoxazolyl)benzenamine; 3'-Amino-4'-methoxy-phenyl-2-(p-phenyl)-benzoxazole

Database IDs

• CAS Number: 599201-51-1
• PubChem SID: 162254369
• PubChem CID: 9973058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.002302
• LogD (pH = 7.4): 4.0052266
• Log P: 4.005264
• Molar Refractivity: 104.1245 cm^3
• Polarizability: 38.839134 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true