7,7-dimethyl-2-(oxan-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 744362
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1COCCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCCOC1)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-14(2)6-10-11(13(18)15-8-14)17-12(16-10)9-4-3-5-19-7-9/h9H,3-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: WBUVOTPFWYNHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-(oxan-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-(oxan-3-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-(tetrahydro-2H-pyran-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0013014
• LogD (pH = 7.4): 1.003709
• Log P: 1.0064449
• Molar Refractivity: 72.4651 cm^3
• Polarizability: 27.578798 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -1.93
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 1