2-[(benzylsulfanyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 467339
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c12nc([nH]c1CCCNC2=O)CSCc1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CSCc1ccccc1
• InChI: InChI=1S/C15H17N3OS/c19-15-14-12(7-4-8-16-15)17-13(18-14)10-20-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,19)(H,17,18)
• InChIKey: GRKPUKNKNIDZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzylsulfanyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[(benzylsulfanyl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[(benzylthio)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.904975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.919624
• LogD (pH = 7.4): 1.9091061
• Log P: 1.9208279
• Molar Refractivity: 82.1407 cm^3
• Polarizability: 31.116104 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.21
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4