1-(2-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}ethyl)pyridin-1-ium bromide

• ChemBase ID: 78838
• Molecular Formular: C18H16BrCl2N3O2
• Molecular Mass: 457.14854
• Monoisotopic Mass: 454.98029413
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)NCC[n+]1ccccc1.[Br-]
• Canonical SMILES: O=C(c1c(C)onc1c1c(Cl)cccc1Cl)NCC[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C18H15Cl2N3O2.BrH/c1-12-15(18(24)21-8-11-23-9-3-2-4-10-23)17(22-25-12)16-13(19)6-5-7-14(16)20;/h2-7,9-10H,8,11H2,1H3;1H
• InChIKey: MQQCBISVESFXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}ethyl)pyridin-1-ium bromide
• IUPAC Traditional name: 1-(2-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formamido}ethyl)pyridin-1-ium bromide
• Synonyms: 1-[2-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)ethyl]pyridinium bromide

Database IDs

• MDL Number: MFCD00205984
• PubChem SID: 162043601
• PubChem CID: 2774341

CALCULATED PROPERTIES

• Acid pKa: 13.755522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50648624
• LogD (pH = 7.4): -0.5064862
• Log P: -0.506486
• Molar Refractivity: 99.0861 cm^3
• Polarizability: 38.26709 Å^3
• Polar Surface Area: 59.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true