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

• ChemBase ID: 360719
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c12c([nH]c(n1)CCC1COCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCC1COCC1)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2)7-11-13(14(19)16-9-15)18-12(17-11)4-3-10-5-6-20-8-10/h10H,3-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: OXDHKPMJWHXDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.940915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1050516
• LogD (pH = 7.4): 1.1158444
• Log P: 1.1170927
• Molar Refractivity: 77.1172 cm^3
• Polarizability: 29.415146 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.44
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3