4-(1-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}azetidin-3-yl)pyridine

• ChemBase ID: 471640
• Molecular Formular: C15H13N3O3S2
• Molecular Mass: 347.41202
• Monoisotopic Mass: 347.03983329
• SMILES: S(=O)(=O)(N1CC(C1)c1ccncc1)c1sc(c2oncc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(s1)c1ccno1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C15H13N3O3S2/c19-23(20,15-2-1-14(22-15)13-5-8-17-21-13)18-9-12(10-18)11-3-6-16-7-4-11/h1-8,12H,9-10H2
• InChIKey: RGSAKWVVETXUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 4-{1-[5-(1,2-oxazol-5-yl)thiophen-2-ylsulfonyl]azetidin-3-yl}pyridine
• Synonyms: 4-(1-{[5-(5-isoxazolyl)-2-thienyl]sulfonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0711222
• LogD (pH = 7.4): 1.1837331
• Log P: 1.1854345
• Molar Refractivity: 85.7657 cm^3
• Polarizability: 34.771492 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -1.28
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3