4-{[3-(5-methylfuran-2-yl)phenyl]methyl}thiomorpholine

• ChemBase ID: 373371
• Molecular Formular: C16H19NOS
• Molecular Mass: 273.39316
• Monoisotopic Mass: 273.11873523
• SMILES: c1(oc(cc1)C)c1cc(CN2CCSCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C16H19NOS/c1-13-5-6-16(18-13)15-4-2-3-14(11-15)12-17-7-9-19-10-8-17/h2-6,11H,7-10,12H2,1H3
• InChIKey: IXXRHNKYYORDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}thiomorpholine
• Synonyms: 4-[3-(5-methyl-2-furyl)benzyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.67502433
• LogD (pH = 7.4): 2.4433136
• Log P: 3.1828346
• Molar Refractivity: 82.6376 cm^3
• Polarizability: 33.032066 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.71
• LOG S: -3.35
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 3