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

• ChemBase ID: 745719
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: n1c(c(n(c1)Cc1cc2[nH]c(=O)[nH]c2cc1)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)Cc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H20N4OS/c1-26-10-9-18-19(15-5-3-2-4-6-15)21-13-24(18)12-14-7-8-16-17(11-14)23-20(25)22-16/h2-8,11,13H,9-10,12H2,1H3,(H2,22,23,25)
• InChIKey: OFFHBMUWWYQDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.746122
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2929084
• LogD (pH = 7.4): 3.8398855
• Log P: 3.859154
• Molar Refractivity: 109.4615 cm^3
• Polarizability: 41.397343 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -4.51
• Polar Surface Area: 66.47 Å^2
• Rotatable Bonds: 6