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

• ChemBase ID: 329758
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c12n(cnc2)CCCN(C(=O)Cc2cc(c(cc2)O)Cl)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H16ClN3O2/c16-13-6-11(2-3-14(13)20)7-15(21)18-4-1-5-19-10-17-8-12(19)9-18/h2-3,6,8,10,20H,1,4-5,7,9H2
• InChIKey: AOJHGVMVKLZPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethanone
• Synonyms: 2-chloro-4-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-2-oxoethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.946702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71329206
• LogD (pH = 7.4): 1.0468278
• Log P: 1.0678383
• Molar Refractivity: 81.0049 cm^3
• Polarizability: 30.784786 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -1.55
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2