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

• ChemBase ID: 646028
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1COCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1COCC1)(C)C
• InChI: InChI=1S/C13H19N3O2/c1-13(2)5-9-10(12(17)14-7-13)16-11(15-9)8-3-4-18-6-8/h8H,3-7H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: LJKBBGCRVIGLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.532561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5569376
• LogD (pH = 7.4): 0.5590178
• Log P: 0.5618763
• Molar Refractivity: 67.8641 cm^3
• Polarizability: 25.745121 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: 0.52
• LOG S: -1.46
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 1