N'-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-N'-phenylethanediamide

• ChemBase ID: 644834
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: C(=O)(N(c1ccccc1)C)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(N(c1ccccc1)C)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H20N4O2/c1-15-21-12-13-24(15)18-10-8-16(9-11-18)14-22-19(25)20(26)23(2)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,22,25)
• InChIKey: GBDOCLRLZYOFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-N'-phenylethanediamide
• IUPAC Traditional name: N'-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-N'-phenylethanediamide
• Synonyms: N-methyl-N'-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-N-phenylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.305367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.109865
• LogD (pH = 7.4): 1.9278281
• Log P: 2.0620522
• Molar Refractivity: 109.5524 cm^3
• Polarizability: 38.538406 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5