3-(methylsulfanyl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 562626
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: N1(C(=O)CCSC)CC(OCC1)CCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C16H23NO2S/c1-20-12-9-16(18)17-10-11-19-15(13-17)8-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: RAGDOWHSERSOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• Synonyms: 4-[3-(methylthio)propanoyl]-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7741766
• LogD (pH = 7.4): 2.7741766
• Log P: 2.7741766
• Molar Refractivity: 84.0538 cm^3
• Polarizability: 32.898357 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -3.38
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5