2-cyclohexyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 414273
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c12nc([nH]c1CCCNC2=O)C1CCCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCCCC1
• InChI: InChI=1S/C13H19N3O/c17-13-11-10(7-4-8-14-13)15-12(16-11)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)(H,15,16)
• InChIKey: DAXOHOKDEZGSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.80186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7913744
• LogD (pH = 7.4): 1.798443
• Log P: 1.8000603
• Molar Refractivity: 66.2009 cm^3
• Polarizability: 25.028126 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.16
• LOG S: -2.75
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1