2-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 573682
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: N1(C(=O)CSC)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: CSCC(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H21NO2S/c1-22-13-18(20)19-9-10-21-16(12-19)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-13H2,1H3
• InChIKey: ROOPYFWSEBWJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]ethanone
• Synonyms: 4-[(methylthio)acetyl]-2-(1-naphthylmethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8745162
• LogD (pH = 7.4): 2.8745162
• Log P: 2.8745162
• Molar Refractivity: 91.302 cm^3
• Polarizability: 36.822582 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -3.53
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3