4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane

• ChemBase ID: 679814
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1nc(OC(CN2CCCOCC2)CCC=C)ccc1c1ccccc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)c1ccccc1)CN1CCOCCC1
• InChI: InChI=1S/C21H27N3O2/c1-2-3-10-19(17-24-13-7-15-25-16-14-24)26-21-12-11-20(22-23-21)18-8-5-4-6-9-18/h2,4-6,8-9,11-12,19H,1,3,7,10,13-17H2
• InChIKey: OVRRWDZMNRSHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• IUPAC Traditional name: 4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane
• Synonyms: 4-{2-[(6-phenylpyridazin-3-yl)oxy]hex-5-en-1-yl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0093687
• LogD (pH = 7.4): 2.7834048
• Log P: 3.6300159
• Molar Refractivity: 105.4532 cm^3
• Polarizability: 41.716072 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -4.28
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8