2-chloro-N-(dimethyl-1,2-oxazol-5-yl)pyridine-4-carboxamide

• ChemBase ID: 86883
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: N(c1c(c(no1)C)C)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1onc(c1C)C
• InChI: InChI=1S/C11H10ClN3O2/c1-6-7(2)15-17-11(6)14-10(16)8-3-4-13-9(12)5-8/h3-5H,1-2H3,(H,14,16)
• InChIKey: UHDSLNYUXORWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(dimethyl-1,2-oxazol-5-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(dimethyl-1,2-oxazol-5-yl)pyridine-4-carboxamide
• Synonyms: 2-chloro-N-(3,4-dimethylisoxazol-5-yl)isonicotinamide

Database IDs

• MDL Number: MFCD01934952
• PubChem SID: 162073999
• PubChem CID: 2800679

CALCULATED PROPERTIES

• Acid pKa: 8.721435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7700522
• LogD (pH = 7.4): 1.7510996
• Log P: 1.770308
• Molar Refractivity: 65.6287 cm^3
• Polarizability: 23.585157 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true