5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase ID: 659332
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(noc(c1)C)C1N(Cc2nccs2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1nccs1
• InChI: InChI=1S/C12H15N3OS/c1-9-7-10(14-16-9)11-3-2-5-15(11)8-12-13-4-6-17-12/h4,6-7,11H,2-3,5,8H2,1H3
• InChIKey: AGXKADARCIQJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC Traditional name: 5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• Synonyms: 5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0562927
• LogD (pH = 7.4): 1.6194258
• Log P: 1.6344073
• Molar Refractivity: 67.1045 cm^3
• Polarizability: 25.473036 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -1.42
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3