N-(4-ethoxyphenyl)-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-oxopropanamide

• ChemBase ID: 672865
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12n(cnc2)CCCN(C(=O)CC(=O)Nc2ccc(cc2)OCC)C1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H22N4O3/c1-2-25-16-6-4-14(5-7-16)20-17(23)10-18(24)21-8-3-9-22-13-19-11-15(22)12-21/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,20,23)
• InChIKey: MWEXBWOMIATDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-oxopropanamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-oxopropanamide
• Synonyms: 3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-N-(4-ethoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.105727494
• LogD (pH = 7.4): 0.54837036
• Log P: 0.5808459
• Molar Refractivity: 95.3305 cm^3
• Polarizability: 35.68288 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.45
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5