1-(6-hydroxy-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 409519
• Molecular Formular: C14H24N4O3
• Molecular Mass: 296.36536
• Monoisotopic Mass: 296.18484065
• SMILES: c1(n(ccn1)CCOC)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C14H24N4O3/c1-12(19)18-6-5-16(9-13(20)10-18)11-14-15-3-4-17(14)7-8-21-2/h3-4,13,20H,5-11H2,1-2H3
• InChIKey: CEELVIZGWYAEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2208111
• LogD (pH = 7.4): -1.5380071
• Log P: -1.5102814
• Molar Refractivity: 79.1065 cm^3
• Polarizability: 30.677895 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -1.96
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5