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

• ChemBase ID: 640957
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H12ClN3O/c14-9-4-1-3-8(7-9)12-16-10-5-2-6-15-13(18)11(10)17-12/h1,3-4,7H,2,5-6H2,(H,15,18)(H,16,17)
• InChIKey: PJLQKWNYCKJKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.854823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.191131
• LogD (pH = 7.4): 2.1791813
• Log P: 2.1923082
• Molar Refractivity: 80.4644 cm^3
• Polarizability: 26.918104 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.59
• LOG S: -3.88
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1