2-(5-acetylthiophen-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 547542
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H16N2O2S/c1-11(19)15-6-12(10-21-15)7-16(20)18-8-13(9-18)14-4-2-3-5-17-14/h2-6,10,13H,7-9H2,1H3
• InChIKey: XHGDGNNDMPHATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• Synonyms: 1-{4-[2-oxo-2-(3-pyridin-2-ylazetidin-1-yl)ethyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2950357
• LogD (pH = 7.4): 1.3275777
• Log P: 1.32801
• Molar Refractivity: 80.9947 cm^3
• Polarizability: 31.125397 Å^3
• Polar Surface Area: 50.27 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: 0.51
• LOG S: -0.53
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4