4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 590534
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-14-5-2-1-4-13(14)10-15-18-16(23-19-15)11-20-6-3-7-21(12-22)9-8-20/h1-2,4-5,12H,3,6-11H2
• InChIKey: DCHJTBZDFXYUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• Polarizability: 33.602757 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3421446
• LogD (pH = 7.4): 1.9162027
• Log P: 1.9317149
• Molar Refractivity: 89.3911 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -0.2