5-propyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 405391
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C14H16N2O2S/c1-2-4-10-9-11(15-18-10)14(17)16-7-6-12(16)13-5-3-8-19-13/h3,5,8-9,12H,2,4,6-7H2,1H3
• InChIKey: UELOHIQIGSHZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 5-propyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-propyl-3-{[2-(2-thienyl)-1-azetidinyl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7738428
• LogD (pH = 7.4): 2.7738428
• Log P: 2.7738428
• Molar Refractivity: 74.3436 cm^3
• Polarizability: 27.689318 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.04
• LOG S: -2.1
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4