2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide

• ChemBase ID: 638833
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C(CC(=O)N(C)C)COCC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCOCC1CC(=O)N(C)C)OC
• InChI: InChI=1S/C18H28N2O4S/c1-19(2)18(21)9-14-12-24-7-6-20(14)11-13-8-16(23-4)17(25-5)10-15(13)22-3/h8,10,14H,6-7,9,11-12H2,1-5H3
• InChIKey: LLHFSPGIOQMCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• Synonyms: 2-{4-[2,5-dimethoxy-4-(methylthio)benzyl]-3-morpholinyl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.76424694
• LogD (pH = 7.4): 1.4050742
• Log P: 1.4241893
• Molar Refractivity: 101.4303 cm^3
• Polarizability: 39.53283 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -2.62
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7