4-[1-(3-phenoxybenzenesulfonyl)azetidin-3-yl]pyridine

• ChemBase ID: 323409
• Molecular Formular: C20H18N2O3S
• Molecular Mass: 366.43352
• Monoisotopic Mass: 366.10381345
• SMILES: S(=O)(=O)(N1CC(C1)c1ccncc1)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)Oc1ccccc1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H18N2O3S/c23-26(24,22-14-17(15-22)16-9-11-21-12-10-16)20-8-4-7-19(13-20)25-18-5-2-1-3-6-18/h1-13,17H,14-15H2
• InChIKey: BSMMFOKBFZHKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-phenoxybenzenesulfonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 4-[1-(3-phenoxybenzenesulfonyl)azetidin-3-yl]pyridine
• Synonyms: 4-{1-[(3-phenoxyphenyl)sulfonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.696494
• LogD (pH = 7.4): 2.8091044
• Log P: 2.8108058
• Molar Refractivity: 99.501 cm^3
• Polarizability: 39.41374 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -3.9
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4