3,5-dichloro-4-methoxy-N-(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)benzamide

• ChemBase ID: 16837
• Molecular Formular: C20H13Cl2N3O3
• Molecular Mass: 414.24152
• Monoisotopic Mass: 413.03339665
• SMILES: c1(c2ccc(cc2)NC(=O)c2cc(c(c(c2)Cl)OC)Cl)nc2c(o1)cccn2
• Canonical SMILES: COc1c(Cl)cc(cc1Cl)C(=O)Nc1ccc(cc1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C20H13Cl2N3O3/c1-27-17-14(21)9-12(10-15(17)22)19(26)24-13-6-4-11(5-7-13)20-25-18-16(28-20)3-2-8-23-18/h2-10H,1H3,(H,24,26)
• InChIKey: HGDMXHODZWEPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methoxy-N-(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)benzamide
• IUPAC Traditional name: 3,5-dichloro-4-methoxy-N-(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)benzamide
• Synonyms: 3,5-Dichloro-4-methoxy-N-(4-oxazolo[4,5-b]-pyridin-2-yl-phenyl)-benzamide

Database IDs

• MDL Number: MFCD03992362
• PubChem SID: 160980144
• PubChem CID: 1317937

CALCULATED PROPERTIES

• Acid pKa: 11.301207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5942693
• LogD (pH = 7.4): 4.5942187
• Log P: 4.5942707
• Molar Refractivity: 118.8469 cm^3
• Polarizability: 41.47632 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false