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

• ChemBase ID: 639166
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1c(c[nH]c1C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C13H22N4O2/c1-11-14-8-12(15-11)9-16-4-3-5-17(7-6-16)13(18)10-19-2/h8H,3-7,9-10H2,1-2H3,(H,14,15)
• InChIKey: WJJYVLWCFJFBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-(methoxyacetyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3980145
• LogD (pH = 7.4): -1.1903303
• Log P: -1.0394387
• Molar Refractivity: 73.1141 cm^3
• Polarizability: 28.195963 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.26
• LOG S: -1.38
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4