2-(3,4-dimethylphenoxy)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one

• ChemBase ID: 597432
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12n(cnc2)CCCN(C(=O)COc2cc(c(cc2)C)C)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-13-4-5-16(8-14(13)2)22-11-17(21)19-6-3-7-20-12-18-9-15(20)10-19/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
• InChIKey: UXCVDCUFSZYLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxy)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,4-dimethylphenoxy)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethanone
• Synonyms: 8-[(3,4-dimethylphenoxy)acetyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.530075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.123809
• LogD (pH = 7.4): 1.5664512
• Log P: 1.5989252
• Molar Refractivity: 85.5418 cm^3
• Polarizability: 32.468052 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -2.73
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3