7-(4-chlorophenyl)-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 779726
• Molecular Formular: C17H16ClN5O2S
• Molecular Mass: 389.85924
• Monoisotopic Mass: 389.07132346
• SMILES: c12nc(c3nc(no3)CSC)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CSCc1noc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O2S/c1-26-8-13-21-17(25-23-13)15-20-12-6-10(7-19-16(24)14(12)22-15)9-2-4-11(18)5-3-9/h2-5,10H,6-8H2,1H3,(H,19,24)(H,20,22)
• InChIKey: CUNWUKWJNLTKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-chlorophenyl)-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-chlorophenyl)-2-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.263211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7728927
• LogD (pH = 7.4): 2.131238
• Log P: 2.8315895
• Molar Refractivity: 122.7171 cm^3
• Polarizability: 37.7269 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -4.8
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4