3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-phenyl-1,2-oxazole

• ChemBase ID: 467454
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c22-17(20-7-4-8-21-12-18-10-14(21)11-20)15-9-16(23-19-15)13-5-2-1-3-6-13/h1-3,5-6,9-10,12H,4,7-8,11H2
• InChIKey: GBFXJBALXCYXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-phenyl-1,2-oxazole
• Synonyms: 8-[(5-phenyl-3-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75187975
• LogD (pH = 7.4): 1.1945083
• Log P: 1.2269756
• Molar Refractivity: 86.2515 cm^3
• Polarizability: 33.14978 Å^3
• Polar Surface Area: 64.16 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: -0.25
• LOG S: -2.54
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 2