2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

• ChemBase ID: 519848
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C22H20N4O2/c1-26(14-15-9-10-19(28-2)20-16(15)8-5-11-23-20)22(27)18-7-4-3-6-17(18)21-24-12-13-25-21/h3-13H,14H2,1-2H3,(H,24,25)
• InChIKey: UXFSEIDEQFZFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3359427
• LogD (pH = 7.4): 2.8830502
• Log P: 2.901995
• Molar Refractivity: 117.9833 cm^3
• Polarizability: 42.67924 Å^3
• Polar Surface Area: 71.11 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: 0.94
• LOG S: -2.72
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5