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

• ChemBase ID: 664778
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C14H18N4O2S/c1-3-5-12-15-10(8-21-12)14(19)18-7-4-6-11(18)13-9(2)16-20-17-13/h8,11H,3-7H2,1-2H3
• InChIKey: FCIJIBYNOUUYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7279626
• LogD (pH = 7.4): 1.7279648
• Log P: 1.7279648
• Molar Refractivity: 79.7736 cm^3
• Polarizability: 29.612326 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -3.29
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4