4-[1-(2-methoxy-5-methylbenzenesulfonyl)azetidin-3-yl]pyridine

• ChemBase ID: 643717
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: S(=O)(=O)(N1CC(C1)c1ccncc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C16H18N2O3S/c1-12-3-4-15(21-2)16(9-12)22(19,20)18-10-14(11-18)13-5-7-17-8-6-13/h3-9,14H,10-11H2,1-2H3
• InChIKey: MHWUBNXTLQEQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxy-5-methylbenzenesulfonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 4-[1-(2-methoxy-5-methylbenzenesulfonyl)azetidin-3-yl]pyridine
• Synonyms: 4-{1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5519569
• LogD (pH = 7.4): 1.6645674
• Log P: 1.6662687
• Molar Refractivity: 84.7646 cm^3
• Polarizability: 33.383358 Å^3
• Polar Surface Area: 59.5 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: 1.84
• LOG S: -1.79
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3