5-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 607035
• Molecular Formular: C20H20N4O3S
• Molecular Mass: 396.4628
• Monoisotopic Mass: 396.12561152
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(ncc1)c1ccc(S(=O)(=O)C)cc1)c2)C
• Canonical SMILES: O=c1n(C)c2c(n1C)cc(cc2)Cn1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H20N4O3S/c1-22-17-9-4-14(12-18(17)23(2)20(22)25)13-24-11-10-21-19(24)15-5-7-16(8-6-15)28(3,26)27/h4-12H,13H2,1-3H3
• InChIKey: NOLXLAXMUJYBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[2-(4-methanesulfonylphenyl)imidazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 1,3-dimethyl-5-({2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}methyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68312
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4030114
• LogD (pH = 7.4): 1.9139879
• Log P: 1.9301661
• Molar Refractivity: 117.7959 cm^3
• Polarizability: 41.859108 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -3.16
• Polar Surface Area: 78.89 Å^2
• Rotatable Bonds: 4