2-{[(3,5-dimethyladamantan-1-yl)oxy]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 641536
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c12nc([nH]c1CCCNC2=O)COC12CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H29N3O2/c1-18-6-13-7-19(2,10-18)12-20(8-13,11-18)25-9-15-22-14-4-3-5-21-17(24)16(14)23-15/h13H,3-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: FKWTWVGCRPCUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-dimethyladamantan-1-yl)oxy]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{[(3,5-dimethyladamantan-1-yl)oxy]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-{[(3,5-dimethyl-1-adamantyl)oxy]methyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.504273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2031312
• LogD (pH = 7.4): 2.1752152
• Log P: 2.203937
• Molar Refractivity: 96.0191 cm^3
• Polarizability: 37.229828 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: 3.25
• LOG S: -4.48
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3