N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 839044
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: n1c(c(sc1CCC)CNC(=O)c1nonc1)C
• Canonical SMILES: Cc1nc(sc1CNC(=O)c1cnon1)CCC
• InChI: InChI=1S/C11H14N4O2S/c1-3-4-10-14-7(2)9(18-10)6-12-11(16)8-5-13-17-15-8/h5H,3-4,6H2,1-2H3,(H,12,16)
• InChIKey: DPCXBVNQVLAXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9363049
• LogD (pH = 7.4): 0.93745136
• Log P: 0.9375025
• Molar Refractivity: 67.8969 cm^3
• Polarizability: 24.848444 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -3.35
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5