3-{1-[(3,5-dimethoxyphenyl)methyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 858516
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(c2n(Cc3cc(cc(c3)OC)OC)ccn2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cc(cc(c1)OC)Cn1ccnc1c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H19N3O3/c1-26-16-9-14(10-17(12-16)27-2)13-24-8-7-22-20(24)18-11-15-5-3-4-6-19(15)23-21(18)25/h3-12H,13H2,1-2H3,(H,23,25)
• InChIKey: CGIIZDQTXYSNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,5-dimethoxyphenyl)methyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl}-1H-quinolin-2-one
• Synonyms: 3-[1-(3,5-dimethoxybenzyl)-1H-imidazol-2-yl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.154106
• LogD (pH = 7.4): 3.1570725
• Log P: 3.1571116
• Molar Refractivity: 104.599 cm^3
• Polarizability: 39.01918 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.34
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5