1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 591288
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12n(cnc2)CCN(C(=O)CN2Cc3c(OCC2)cccc3)C1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O2/c22-17(20-5-6-21-13-18-9-15(21)11-20)12-19-7-8-23-16-4-2-1-3-14(16)10-19/h1-4,9,13H,5-8,10-12H2
• InChIKey: IOFQWYQXYOHGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• Synonyms: 4-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1657696
• LogD (pH = 7.4): 0.20624904
• Log P: 0.28199455
• Molar Refractivity: 87.1677 cm^3
• Polarizability: 33.420307 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.14
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2