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

• ChemBase ID: 539113
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O2/c1-2-10-22-16-7-4-3-6-15(16)17(21)19-8-5-9-20-13-18-11-14(20)12-19/h3-4,6-7,11,13H,2,5,8-10,12H2,1H3
• InChIKey: YPIBXHBMTFVXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-propoxybenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(2-propoxybenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-(2-propoxybenzoyl)-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): 1.155915
• LogD (pH = 7.4): 1.5985446
• Log P: 1.6310124
• Molar Refractivity: 85.9036 cm^3
• Polarizability: 32.40598 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.32
• LOG S: -2.51
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4