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

• ChemBase ID: 482294
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c12c([nH]c(n1)CC1OCCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1CCCCO1)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2)8-11-13(14(19)16-9-15)18-12(17-11)7-10-5-3-4-6-20-10/h10H,3-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: DLUUQNOITCEZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 29.414276 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.687411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.395726
• LogD (pH = 7.4): 1.4005096
• Log P: 1.4025561
• Molar Refractivity: 76.8334 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -2.48