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

• ChemBase ID: 695207
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c12nc([nH]c1CCCNC2=O)CCOc1cnccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCOc1cccnc1
• InChI: InChI=1S/C14H16N4O2/c19-14-13-11(4-2-7-16-14)17-12(18-13)5-8-20-10-3-1-6-15-9-10/h1,3,6,9H,2,4-5,7-8H2,(H,16,19)(H,17,18)
• InChIKey: MALVPDNWZMIQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.724036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14585036
• LogD (pH = 7.4): 0.21994267
• Log P: 0.22280192
• Molar Refractivity: 73.5033 cm^3
• Polarizability: 27.788387 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.67
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4