(3E)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}hex-3-en-1-one

• ChemBase ID: 783321
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c12n(cnc2)CCCN(C1)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H19N3O/c1-2-3-4-6-13(17)15-7-5-8-16-11-14-9-12(16)10-15/h3-4,9,11H,2,5-8,10H2,1H3/b4-3+
• InChIKey: BFOCZTNQADWUCX-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}hex-3-en-1-one
• IUPAC Traditional name: (3E)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}hex-3-en-1-one
• Synonyms: 8-[(3E)-3-hexenoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25238052
• LogD (pH = 7.4): 0.69502425
• Log P: 0.72749907
• Molar Refractivity: 69.0438 cm^3
• Polarizability: 25.79079 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.17
• LOG S: -1.9
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3