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

• ChemBase ID: 609620
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: c12nc(c3c(c(c(cc3)OC)F)F)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc(c(c1F)F)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H17F2N3O2/c1-16(2)6-9-13(15(22)19-7-16)21-14(20-9)8-4-5-10(23-3)12(18)11(8)17/h4-5H,6-7H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: AGLMRVUYDNKZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.386313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4580483
• LogD (pH = 7.4): 2.4217675
• Log P: 2.4589698
• Molar Refractivity: 91.4253 cm^3
• Polarizability: 30.670692 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: 3.05
• LOG S: -4.14
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2