2-(benzyloxy)-1-[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 489130
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)COCc2ccccc2)CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)COCc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H24N4O3/c23-16-10-21(12-17-19-6-7-20-17)8-9-22(11-16)18(24)14-25-13-15-4-2-1-3-5-15/h1-7,16,23H,8-14H2,(H,19,20)
• InChIKey: ZVJIHJYYZFPYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[6-hydroxy-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-[(benzyloxy)acetyl]-4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.894356
• LogD (pH = 7.4): -0.16885537
• Log P: -0.13663045
• Molar Refractivity: 94.2323 cm^3
• Polarizability: 36.6351 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -2.54
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6