6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 4854
• Molecular Formular: C19H13ClN2O2
• Molecular Mass: 336.77172
• Monoisotopic Mass: 336.06655535
• SMILES: c12c(cc(cc1)Cl)c(c(c(=O)[nH]2)c1cc(C)no1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
• InChIKey: QINNOQKHPLWGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1H-quinolin-2-one
• Synonyms: 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE

Database IDs

• PubChem SID: 99443673; 160968286
• PubChem CID: 11221386

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7183852
• LogD (pH = 7.4): 3.7183883
• Log P: 3.71839
• Molar Refractivity: 103.9998 cm^3
• Polarizability: 35.00819 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.58
• LOG S: -4.06
• Solubility (Water): 2.91e-02 g/l

DETAILS

DrugBank - DB07202

Drug information: experimental