3-[1-(2,3-dihydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 716181
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c2n(cnc2c2ccccc2)CC(O)CO)c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: OCC(Cn1cnc(c1c1cc2ccccc2n(c1=O)C)c1ccccc1)O
• InChI: InChI=1S/C22H21N3O3/c1-24-19-10-6-5-9-16(19)11-18(22(24)28)21-20(15-7-3-2-4-8-15)23-14-25(21)12-17(27)13-26/h2-11,14,17,26-27H,12-13H2,1H3
• InChIKey: NGKNAHXHSDBKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(2,3-dihydroxypropyl)-5-phenylimidazol-4-yl]-1-methylquinolin-2-one
• Synonyms: 3-[1-(2,3-dihydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9162035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8662235
• LogD (pH = 7.4): 1.8671304
• Log P: 1.8671421
• Molar Refractivity: 107.5952 cm^3
• Polarizability: 42.10844 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.54
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5