4-{[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]methyl}morpholine

• ChemBase ID: 694854
• Molecular Formular: C13H14ClN3OS
• Molecular Mass: 295.78776
• Monoisotopic Mass: 295.05461076
• SMILES: n1c(nsc1Cl)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: Clc1snc(n1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C13H14ClN3OS/c14-13-15-12(16-19-13)11-4-2-1-3-10(11)9-17-5-7-18-8-6-17/h1-4H,5-9H2
• InChIKey: HNRKJSXDCHLCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[2-(5-chloro-1,2,4-thiadiazol-3-yl)phenyl]methyl}morpholine
• Synonyms: 4-[2-(5-chloro-1,2,4-thiadiazol-3-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2923348
• LogD (pH = 7.4): 3.065989
• Log P: 3.094267
• Molar Refractivity: 89.1339 cm^3
• Polarizability: 30.235434 Å^3
• Polar Surface Area: 38.25 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: 2.01
• LOG S: -2.06
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3