4-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}thiomorpholine

• ChemBase ID: 520993
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: c1(ncc(cn1)CC)OC(CN1CCSCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)CC)CN1CCSCC1
• InChI: InChI=1S/C16H25N3OS/c1-3-5-6-15(13-19-7-9-21-10-8-19)20-16-17-11-14(4-2)12-18-16/h3,11-12,15H,1,4-10,13H2,2H3
• InChIKey: DLZSOYHYZYTOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}thiomorpholine
• IUPAC Traditional name: 4-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}thiomorpholine
• Synonyms: 4-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0161592
• LogD (pH = 7.4): 2.773705
• Log P: 3.4328904
• Molar Refractivity: 90.3418 cm^3
• Polarizability: 34.864666 Å^3
• Polar Surface Area: 38.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -3.49
• Polar Surface Area: 38.25 Å^2