3-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 524936
• Molecular Formular: C20H14N4O2
• Molecular Mass: 342.35076
• Monoisotopic Mass: 342.11167571
• SMILES: n1c(noc1c1c(C(=O)c2ccc(cc2)C)cccc1)c1nnccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C20H14N4O2/c1-13-8-10-14(11-9-13)18(25)15-5-2-3-6-16(15)20-22-19(24-26-20)17-7-4-12-21-23-17/h2-12H,1H3
• InChIKey: PBQHGDIGCZMNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: (4-methylphenyl){2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}methanone

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 4.032602
• LogD (pH = 7.4): 4.0326033
• Log P: 4.0326033
• Molar Refractivity: 120.1379 cm^3
• Polarizability: 37.653076 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.97
• LOG S: -4.23
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6