1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 341194
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(nc(on1)CCC(=O)N1CCCCCC1)c1nnc(cc1)C
• Canonical SMILES: O=C(N1CCCCCC1)CCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C16H21N5O2/c1-12-6-7-13(19-18-12)16-17-14(23-20-16)8-9-15(22)21-10-4-2-3-5-11-21/h6-7H,2-5,8-11H2,1H3
• InChIKey: YVXRXSWHNGUGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: 1-{3-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]propanoyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2654649
• LogD (pH = 7.4): 1.2654823
• Log P: 1.2654825
• Molar Refractivity: 97.7037 cm^3
• Polarizability: 32.793285 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: 2.08
• LOG S: -3.28
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4