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

• ChemBase ID: 561124
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c12nc(c3nnc(o3)CC)[nH]c1CCCNC2=O
• Canonical SMILES: CCc1nnc(o1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C11H13N5O2/c1-2-7-15-16-11(18-7)9-13-6-4-3-5-12-10(17)8(6)14-9/h2-5H2,1H3,(H,12,17)(H,13,14)
• InChIKey: KBSXBOUTHBAGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8457437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36748207
• LogD (pH = 7.4): -1.0637343
• Log P: -0.22915125
• Molar Refractivity: 85.6182 cm^3
• Polarizability: 23.238255 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -1.82
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2