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

• ChemBase ID: 454069
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-16(2)8-11-13(15(20)17-9-16)19-14(18-11)10-6-4-5-7-12(10)21-3/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: QAIHIOGWEYZDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.544444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.172672
• LogD (pH = 7.4): 2.147283
• Log P: 2.1735659
• Molar Refractivity: 90.9925 cm^3
• Polarizability: 31.246841 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2