6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyridine-3-carbonitrile

• ChemBase ID: 832276
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: N#Cc1cnc(OC(CN2CCSCC2)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C#N)CN1CCSCC1
• InChI: InChI=1S/C16H21N3OS/c1-2-3-4-15(13-19-7-9-21-10-8-19)20-16-6-5-14(11-17)12-18-16/h2,5-6,12,15H,1,3-4,7-10,13H2
• InChIKey: RXTQCRIJWZKJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{[1-(thiomorpholin-4-yl)hex-5-en-2-yl]oxy}pyridine-3-carbonitrile
• Synonyms: 6-{[1-(thiomorpholin-4-ylmethyl)pent-4-en-1-yl]oxy}nicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -3.5
• Polar Surface Area: 49.15 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47591558
• LogD (pH = 7.4): 2.2411237
• Log P: 2.9525058
• Molar Refractivity: 87.9675 cm^3
• Polarizability: 33.97673 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 7