10-methoxy-5-[3-(methylsulfanyl)butyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 791207
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: c12c(OCCCN(C1)CCC(SC)C)c(OC)ccc2
• Canonical SMILES: CSC(CCN1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C16H25NO2S/c1-13(20-3)8-10-17-9-5-11-19-16-14(12-17)6-4-7-15(16)18-2/h4,6-7,13H,5,8-12H2,1-3H3
• InChIKey: MSVXQTKDJQFAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[3-(methylsulfanyl)butyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[3-(methylsulfanyl)butyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[3-(methylthio)butyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2897867
• LogD (pH = 7.4): 1.3791838
• Log P: 2.8087683
• Molar Refractivity: 86.7288 cm^3
• Polarizability: 33.95679 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -3.29
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5