3-(1H-imidazol-2-yl)-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 781375
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)c1ncc[nH]1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1[nH]ccn1
• InChI: InChI=1S/C14H13N3O/c1-8-5-9(2)12-10(6-8)7-11(14(18)17-12)13-15-3-4-16-13/h3-7H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: QLVWWZKUYCCOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-(1H-imidazol-2-yl)-6,8-dimethylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.254904
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5463207
• LogD (pH = 7.4): 2.5452905
• Log P: 2.5511477
• Molar Refractivity: 72.2457 cm^3
• Polarizability: 26.157562 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.68
• LOG S: -2.38
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 1