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

• ChemBase ID: 719700
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: c12nc(c3cc(no3)c3ncccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H13N5O2/c21-15-13-10(5-3-7-17-15)18-14(19-13)12-8-11(20-22-12)9-4-1-2-6-16-9/h1-2,4,6,8H,3,5,7H2,(H,17,21)(H,18,19)
• InChIKey: FWEDTWUJPKFHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9515657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0608184
• LogD (pH = 7.4): 0.62177217
• Log P: 1.0740637
• Molar Refractivity: 89.2144 cm^3
• Polarizability: 31.116348 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: 1.14
• LOG S: -2.55
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2