1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}azepan-2-one

• ChemBase ID: 566239
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(nc(on1)CCN1C(=O)CCCCC1)c1nnccc1
• Canonical SMILES: O=C1CCCCCN1CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H17N5O2/c20-13-6-2-1-3-9-19(13)10-7-12-16-14(18-21-12)11-5-4-8-15-17-11/h4-5,8H,1-3,6-7,9-10H2
• InChIKey: XCLVGKUPXZTKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}azepan-2-one
• Synonyms: 1-{2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.79045326
• LogD (pH = 7.4): 0.79045504
• Log P: 0.7904551
• Molar Refractivity: 88.3572 cm^3
• Polarizability: 29.201212 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.05
• LOG S: -2.19
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4