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

• ChemBase ID: 714196
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: c12nc([nH]c1CCCNC2=O)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H14N4O/c21-16-14-12(6-3-9-17-16)19-15(20-14)13-8-7-10-4-1-2-5-11(10)18-13/h1-2,4-5,7-8H,3,6,9H2,(H,17,21)(H,19,20)
• InChIKey: GCWXELLGMZRUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8613257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.130109
• LogD (pH = 7.4): 2.0208435
• Log P: 2.1317685
• Molar Refractivity: 89.2089 cm^3
• Polarizability: 31.682331 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.58
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1