5-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase ID: 698103
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c1-11-18-13(10-24-11)17(22)21-9-5-8-14(21)16-19-15(20-23-16)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3
• InChIKey: WTLIVWVLVJMRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• Synonyms: 5-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0191233
• LogD (pH = 7.4): 3.0191262
• Log P: 3.0191262
• Molar Refractivity: 101.46 cm^3
• Polarizability: 34.36402 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.47
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3