4-benzyl-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 858986
• Molecular Formular: C24H25NO2S
• Molecular Mass: 391.5258
• Monoisotopic Mass: 391.16060005
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1)c1ccc(cc1)SC
• InChI: InChI=1S/C24H25NO2S/c1-26-23-15-20(19-8-10-22(28-2)11-9-19)14-21-17-25(12-13-27-24(21)23)16-18-6-4-3-5-7-18/h3-11,14-15H,12-13,16-17H2,1-2H3
• InChIKey: HJEBIZVXWFEEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-benzyl-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-benzyl-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3247626
• LogD (pH = 7.4): 5.0048504
• Log P: 5.4276905
• Molar Refractivity: 118.0658 cm^3
• Polarizability: 47.195545 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.89
• LOG S: -5.02
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3