2-(cyclohex-1-en-1-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 620918
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1=CCCCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1=CCCCC1)(C)C
• InChI: InChI=1S/C15H21N3O/c1-15(2)8-11-12(14(19)16-9-15)18-13(17-11)10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: GZJFCJLJOQRJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.95803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5306208
• LogD (pH = 7.4): 2.521755
• Log P: 2.532155
• Molar Refractivity: 75.9465 cm^3
• Polarizability: 28.614664 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: 3.12
• LOG S: -4.88
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1