1-{[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl}pyridin-1-ium chloride

• ChemBase ID: 78829
• Molecular Formular: C20H17ClN2O
• Molecular Mass: 336.81478
• Monoisotopic Mass: 336.10294085
• SMILES: n1c(c2ccc(cc2)C[n+]2ccccc2)oc2c1ccc(c2)C.[Cl-]
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)c1ccc(cc1)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C20H17N2O.ClH/c1-15-5-10-18-19(13-15)23-20(21-18)17-8-6-16(7-9-17)14-22-11-3-2-4-12-22;/h2-13H,14H2,1H3;1H/q+1;/p-1
• InChIKey: FEBSURXTYZKRKL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl}pyridin-1-ium chloride
• Synonyms: 1-[4-(6-methyl-1,3-benzoxazol-2-yl)benzyl]pyridinium chloride

Database IDs

• MDL Number: MFCD00204835
• PubChem SID: 162043592
• PubChem CID: 2774328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4214865
• LogD (pH = 7.4): 0.42148933
• Log P: 0.4214894
• Molar Refractivity: 101.477 cm^3
• Polarizability: 36.6581 Å^3
• Polar Surface Area: 29.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true