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

• ChemBase ID: 418403
• Molecular Formular: C12H19N3O3
• Molecular Mass: 253.29756
• Monoisotopic Mass: 253.14264148
• SMILES: c12c([nH]c(n1)COCCO)CC(CNC2=O)(C)C
• Canonical SMILES: OCCOCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C12H19N3O3/c1-12(2)5-8-10(11(17)13-7-12)15-9(14-8)6-18-4-3-16/h16H,3-7H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: GGQRHZUKKBKJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.492959
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.43550378
• LogD (pH = 7.4): -0.46413946
• Log P: -0.43469185
• Molar Refractivity: 66.6141 cm^3
• Polarizability: 25.362736 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.11
• LOG S: -2.26
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4