1-[4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 685623
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)C)CCN(Cc2c(OCCCn3cncc3)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-18(25)24-11-4-9-22(13-14-24)16-19-6-2-3-7-20(19)26-15-5-10-23-12-8-21-17-23/h2-3,6-8,12,17H,4-5,9-11,13-16H2,1H3
• InChIKey: CCDPUDBXXFHZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-acetyl-4-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6992191
• LogD (pH = 7.4): 0.4157263
• Log P: 0.85783166
• Molar Refractivity: 103.0565 cm^3
• Polarizability: 39.591846 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -2.92
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7