8-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 596642
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H17N3O3/c22-18(20-9-4-10-21-13-19-11-14(21)12-20)16-7-8-17(24-16)23-15-5-2-1-3-6-15/h1-3,5-8,11,13H,4,9-10,12H2
• InChIKey: PEDWMFPRPPXGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-(5-phenoxy-2-furoyl)-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): 1.084083
• LogD (pH = 7.4): 1.5267111
• Log P: 1.5591781
• Molar Refractivity: 88.0528 cm^3
• Polarizability: 33.42406 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.48
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3