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

• ChemBase ID: 325900
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c12nc(c3nc(sc3)Cc3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H16N4OS/c22-17-15-12(7-4-8-18-17)20-16(21-15)13-10-23-14(19-13)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,18,22)(H,20,21)
• InChIKey: VSELLGGGSRUDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6245193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.587351
• LogD (pH = 7.4): 2.4178178
• Log P: 2.5903113
• Molar Refractivity: 99.6586 cm^3
• Polarizability: 34.19146 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.86
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3