2-(4-ethoxyphenyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one

• ChemBase ID: 387914
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12n(cnc2)CCCN(C(=O)Cc2ccc(cc2)OCC)C1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O2/c1-2-22-16-6-4-14(5-7-16)10-17(21)19-8-3-9-20-13-18-11-15(20)12-19/h4-7,11,13H,2-3,8-10,12H2,1H3
• InChIKey: CWXFECLENTWHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethanone
• Synonyms: 8-[(4-ethoxyphenyl)acetyl]-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): 0.61353695
• LogD (pH = 7.4): 1.0561806
• Log P: 1.0886554
• Molar Refractivity: 85.431 cm^3
• Polarizability: 32.618404 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: 1.45
• LOG S: -2.62
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4