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

• ChemBase ID: 661971
• Molecular Formular: C13H11N5OS
• Molecular Mass: 285.32434
• Monoisotopic Mass: 285.068431
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2c(nsn2)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H11N5OS/c19-13-11-9(2-1-5-14-13)15-12(16-11)7-3-4-8-10(6-7)18-20-17-8/h3-4,6H,1-2,5H2,(H,14,19)(H,15,16)
• InChIKey: LHXCFSQZKVZAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.73076
• LogD (pH = 7.4): 1.7176397
• Log P: 1.7318926
• Molar Refractivity: 86.142 cm^3
• Polarizability: 29.517954 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -2.95
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1