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

• ChemBase ID: 479431
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: c12nc([nH]c1CCCNC2=O)CSC1CCCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CSC1CCCCC1
• InChI: InChI=1S/C14H21N3OS/c18-14-13-11(7-4-8-15-14)16-12(17-13)9-19-10-5-2-1-3-6-10/h10H,1-9H2,(H,15,18)(H,16,17)
• InChIKey: OXRCNCDAOMQPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.905003
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8906434
• LogD (pH = 7.4): 1.8801262
• Log P: 1.8918473
• Molar Refractivity: 78.5915 cm^3
• Polarizability: 30.009493 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.51
• LOG S: -3.38
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3