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

• ChemBase ID: 492288
• Molecular Formular: C16H14N4OS
• Molecular Mass: 310.37356
• Monoisotopic Mass: 310.08883209
• SMILES: c12nc(c3nc(cs3)c3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H14N4OS/c21-15-13-11(7-4-8-17-15)18-14(20-13)16-19-12(9-22-16)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,21)(H,18,20)
• InChIKey: ZWRPDKZKMJLMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.645371
• LogD (pH = 7.4): 2.2209854
• Log P: 2.657677
• Molar Refractivity: 105.5976 cm^3
• Polarizability: 33.11372 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.98399
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.87
• LOG S: -3.91
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3